methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylate

• ChemBase编号: 683242
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)N(CCc1ncccc1)C)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H29N3O3/c1-23(22(28)29-4)16-19(20(26(23)3)17-10-6-5-7-11-17)21(27)25(2)15-13-18-12-8-9-14-24-18/h5-12,14,19-20H,13,15-16H2,1-4H3/t19-,20-,23-/m0/s1
• InChIKey: PKXRNTYLOCTCOU-JTAQYXEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]carbamoyl}-5-phenylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-4-({methyl[2-(2-pyridinyl)ethyl]amino}carbonyl)-5-phenyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5062435
• LogD (pH = 7.4): 2.1659057
• Log P: 2.4931536
• 摩尔折射率: 111.4586 cm^3
• 极化性: 43.88913 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.26
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6