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

• ChemBase编号: 848626
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@@](C[C@H](C(=O)N(Cc2cnccc2)C)[C@@H]1c1ccccc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H27N3O3/c1-22(21(27)28-4)13-18(19(25(22)3)17-10-6-5-7-11-17)20(26)24(2)15-16-9-8-12-23-14-16/h5-12,14,18-19H,13,15H2,1-4H3/t18-,19-,22-/m0/s1
• InChIKey: XFCHAKKNBYCYRM-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]-5-phenylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]-5-phenylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-4-{[methyl(3-pyridinylmethyl)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): 0.18373992
• LogD (pH = 7.4): 1.8559463
• Log P: 2.1746688
• 摩尔折射率: 107.2814 cm^3
• 极化性: 42.045067 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: 2.37
• LOG S: -2.44
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5