CAS 85503-20-4|{3-[(4-氨基丁基)-叔丁氧羰基氨基]丙基}氨基甲酸叔丁酯|N1,N4 二-Boc-1,8-二氨基-4-氮杂辛烷|{3-[(4-Aminobutyl)-tert-butoxycarbonylamino]propyl}carbamic acid tert-butyl ester|N1,N4-双-Boc-亚...

General Information

Structure

Molecular Formula

C₁₇H₃₅N₃O₄

Molecular Mass

345.4775

Exact Mass

345.26275662

Charge

InChI

InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-9-13-20(12-8-7-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)

InChIKey

GQZZMJDEWJRWRP-UHFFFAOYSA-N

Canonic Smiles

NCCCCN(C(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C

Isomeric Smiles

CC(C)(C)OC(=O)NCCCN(CCCCN)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

15.911557

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3893049

LogD (pH = 7.4)

-0.767174

Log P

1.6257265

Molar Refractivity

94.8365

Polarizability

37.390156

Polar Surface Area

93.89

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

{3-[(4-氨基丁基)-叔丁氧羰基氨基]丙基}氨基甲酸叔丁酯N1,N4 二-Boc-1,8-二氨基-4-氮杂辛烷{3-[(4-Aminobutyl)-tert-butoxycarbonylamino]propyl}carbamic acid tert-butyl esterN1,N4-双-Boc-亚精胺N1,N4Di-Boc-1,8-diamino-4-azaoctaneN1,N4-Bis-Boc-spermidine1,5-Di-Boc-1,5,10-triazadecane1,5-二-Boc-1,5,10-三氮杂癸烷

IUPAC name

tert-butyl N-(4-aminobutyl)-N-(3-{[(tert-butoxy)carbonyl]amino}propyl)carbamate

IUPAC Traditional name

tert-butyl N-(4-aminobutyl)-N-{3-[(tert-butoxycarbonyl)amino]propyl}carbamate

Names and Identifiers

Registration numbers

MDL Number

MFCD16875671

Beilstein Number

6418809

CAS Number

85503-20-4