(2S,4S)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 354151
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C27H33N3O2/c1-18-19(2)26(32-4)13-12-21(18)15-29-23-14-25(27(31)28-3)30(17-23)16-22-10-7-9-20-8-5-6-11-24(20)22/h5-13,23,25,29H,14-17H2,1-4H3,(H,28,31)/t23-,25-/m0/s1
• InChIKey: UWJNFRSZRDDFPL-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-N-methyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.775814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7394411
• LogD (pH = 7.4): 2.3062198
• Log P: 4.1882353
• 摩尔折射率: 130.0489 cm^3
• 极化性: 51.80274 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.73
• LOG S: -3.52
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6