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

• ChemBase编号: 728055
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@H]([C@@H](C(=O)N(Cc2ncccc2)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C23H29N3O3/c1-16-10-6-7-12-18(16)20-19(14-23(2,26(20)4)22(28)29-5)21(27)25(3)15-17-11-8-9-13-24-17/h6-13,19-20H,14-15H2,1-5H3/t19-,20-,23-/m0/s1
• InChIKey: ZMTKCWXVIGJPSU-JTAQYXEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6238956
• LogD (pH = 7.4): 2.3267748
• Log P: 2.769562
• 摩尔折射率: 111.8004 cm^3
• 极化性: 43.81038 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.81
• LOG S: -3.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5