(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 572760
• Molecular Formular: C30H35ClN4O3
• Molecular Mass: 535.0769
• Monoisotopic Mass: 534.23976868
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)N(C)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H35ClN4O3/c1-34(2)26-9-6-22(7-10-26)17-33-25-16-27(35(19-25)18-23-4-3-5-24(31)14-23)30(36)32-13-12-21-8-11-28-29(15-21)38-20-37-28/h3-11,14-15,25,27,33H,12-13,16-20H2,1-2H3,(H,32,36)/t25-,27-/m0/s1
• InChIKey: PTHFEEKJGKJWPK-BDYUSTAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-({[4-(dimethylamino)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-{[4-(dimethylamino)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4671758
• LogD (pH = 7.4): 2.72334
• Log P: 4.6780434
• Molar Refractivity: 151.421 cm^3
• Polarizability: 58.764267 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.28
• LOG S: -5.25
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 9