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

• ChemBase编号: 758420
• 分子式: C29H32ClN3O4
• 平均质量: 522.03508
• 单一同位素质量: 521.2081342
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1cc(OC)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cccc(c1)CN[C@H]1C[C@H](N(C1)Cc1ccc(cc1)Cl)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H32ClN3O4/c1-35-25-4-2-3-22(13-25)16-32-24-15-26(33(18-24)17-21-5-8-23(30)9-6-21)29(34)31-12-11-20-7-10-27-28(14-20)37-19-36-27/h2-10,13-14,24,26,32H,11-12,15-19H2,1H3,(H,31,34)/t24-,26-/m0/s1
• InChIKey: KAUSZIAVVKMKHB-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(3-methoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.531844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3082936
• LogD (pH = 7.4): 2.7042298
• Log P: 4.4123282
• 摩尔折射率: 143.4556 cm^3
• 极化性: 56.459812 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.03
• LOG S: -4.32
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9