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

• ChemBase编号: 844190
• 分子式: C30H34ClN3O3
• 平均质量: 520.06226
• 单一同位素质量: 519.22886964
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cc(C)ccc1C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H34ClN3O3/c1-20-6-7-21(2)24(12-20)16-33-26-15-27(34(18-26)17-23-4-3-5-25(31)13-23)30(35)32-11-10-22-8-9-28-29(14-22)37-19-36-28/h3-9,12-14,26-27,33H,10-11,15-19H2,1-2H3,(H,32,35)/t26-,27-/m0/s1
• InChIKey: FDWYRAKAOQKJGJ-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-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.712856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4304113
• LogD (pH = 7.4): 3.6606712
• Log P: 5.5968423
• 摩尔折射率: 147.0748 cm^3
• 极化性: 57.471092 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.06
• LOG S: -5.0
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9