methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 580786
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1cnccc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-15-8-5-6-10-17(15)19-18(12-22(2,25(19)3)21(27)28-4)20(26)24-14-16-9-7-11-23-13-16/h5-11,13,18-19H,12,14H2,1-4H3,(H,24,26)/t18-,19-,22-/m0/s1
• InChIKey: YNOVWTLNFIJFFP-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-pyridinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.358616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27526587
• LogD (pH = 7.4): 2.0262682
• Log P: 2.4644141
• 摩尔折射率: 107.4259 cm^3
• 极化性: 41.968098 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.09
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5