6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonylamino]hexanoic acid|6-({[(1S,5R)-8-Oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido-[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}a...

General Information

Structure

Molecular Formula

C₁₈H₂₅N₃O₄

Molecular Mass

347.4088

Exact Mass

347.1845063

Charge

InChI

InChI=1S/C18H25N3O4/c22-16-6-4-5-15-14-9-13(11-21(15)16)10-20(12-14)18(25)19-8-3-1-2-7-17(23)24/h4-6,13-14H,1-3,7-12H2,(H,19,25)(H,23,24)

InChIKey

NARDOPZUVMARJH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCCCCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

Isomeric Smiles

n12c([C@@H]3CN(C(=O)NCCCCCC(=O)O)C[C@H](C2)C3)cccc1=O

Calculated Properties

JChem

Acid pKa

4.227255

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1799258

LogD (pH = 7.4)

-2.9017236

Log P

0.11301378

Molar Refractivity

94.8086

Polarizability

35.34042

Polar Surface Area

89.95

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonylamino]hexanoic acid 6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonylamino]hexanoic acid

Synonyms

6-({[(1S,5R)-8-Oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido-[1,2-a][1,5]diazocin-3(4H)-yl]carbonyl}amino)hexanoic acid

IUPAC name

6-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-diene-11-carbonyl]amino}hexanoic acid 6-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-diene-11-carbonyl]amino}hexanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD15730891

PubChem SID

162025782

PubChem CID

7061456

Registration numbers

Properties

Safety Information

Storage Warning