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

• ChemBase编号: 416951
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: [C@@H]1(C(=O)N(C2CCCCC2)C)[C@@H](N([C@@](C1)(C(=O)OC)C)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C22H32N2O3/c1-22(21(26)27-4)15-18(19(24(22)3)16-11-7-5-8-12-16)20(25)23(2)17-13-9-6-10-14-17/h5,7-8,11-12,17-19H,6,9-10,13-15H2,1-4H3/t18-,19-,22-/m0/s1
• InChIKey: KABBPOLQBNKOTD-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5955932
• LogD (pH = 7.4): 3.1780858
• Log P: 3.4671388
• 摩尔折射率: 105.8399 cm^3
• 极化性: 41.831726 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4