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

• ChemBase编号: 674477
• 分子式: C31H37N3O4
• 平均质量: 515.64318
• 单一同位素质量: 515.27840668
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O4/c1-21-22(2)28(36-3)12-10-25(21)17-33-26-16-27(34(19-26)18-24-7-5-4-6-8-24)31(35)32-14-13-23-9-11-29-30(15-23)38-20-37-29/h4-12,15,26-27,33H,13-14,16-20H2,1-3H3,(H,32,35)/t26-,27-/m0/s1
• InChIKey: KJLGFMFFHZILJX-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-benzyl-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-benzyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.224899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5804082
• LogD (pH = 7.4): 2.9660487
• Log P: 4.8351264
• 摩尔折射率: 148.7332 cm^3
• 极化性: 58.132984 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: 5.22
• LOG S: -4.27
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9