(2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 526113
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1ccc(c2ccccc2)cc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1OC)OC)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-29-28(32)25-16-24(19-31(25)18-23-10-7-11-26(33-2)27(23)34-3)30-17-20-12-14-22(15-13-20)21-8-5-4-6-9-21/h4-15,24-25,30H,16-19H2,1-3H3,(H,29,32)/t24-,25-/m0/s1
• InChIKey: ZLWZBRQUSBCGSQ-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-{[(4-phenylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-biphenylylmethyl)amino]-1-(2,3-dimethoxybenzyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.514022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52925664
• LogD (pH = 7.4): 1.860249
• Log P: 3.66147
• 摩尔折射率: 135.1157 cm^3
• 极化性: 54.212666 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -3.69
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7