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

• ChemBase编号: 461144
• 分子式: C31H36ClN3O4
• 平均质量: 550.08824
• 单一同位素质量: 549.23943433
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C31H36ClN3O4/c1-20-21(2)28(37-3)11-7-24(20)16-34-26-15-27(35(18-26)17-23-4-8-25(32)9-5-23)31(36)33-13-12-22-6-10-29-30(14-22)39-19-38-29/h4-11,14,26-27,34H,12-13,15-19H2,1-3H3,(H,33,36)/t26-,27-/m0/s1
• InChIKey: KOXSKMQUNURYER-SVBPBHIXSA-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-{[(4-methoxy-2,3-dimethylphenyl)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-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-chlorobenzyl)-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.638781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2902644
• LogD (pH = 7.4): 3.5750997
• Log P: 5.4391713
• 摩尔折射率: 153.538 cm^3
• 极化性: 59.9888 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: 5.93
• LOG S: -5.01
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9