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

• ChemBase编号: 419110
• 分子式: C24H30ClN3O3
• 平均质量: 443.9663
• 单一同位素质量: 443.19756952
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(N[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H30ClN3O3/c1-16(2)27-20-12-21(28(14-20)13-18-3-6-19(25)7-4-18)24(29)26-10-9-17-5-8-22-23(11-17)31-15-30-22/h3-8,11,16,20-21,27H,9-10,12-15H2,1-2H3,(H,26,29)/t20-,21-/m0/s1
• InChIKey: PDOPAADJAWGLRI-SFTDATJTSA-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-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-4-(isopropylamino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-(isopropylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.71302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38056767
• LogD (pH = 7.4): 1.1070604
• Log P: 3.6189096
• 摩尔折射率: 121.5472 cm^3
• 极化性: 48.034763 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.03
• LOG S: -3.38
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7