methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 548716
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]([C@@H](C(=O)NC2CCCC2)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)NC1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-14-9-5-8-12-16(14)18-17(19(24)22-15-10-6-7-11-15)13-21(2,23(18)3)20(25)26-4/h5,8-9,12,15,17-18H,6-7,10-11,13H2,1-4H3,(H,22,24)/t17-,18-,21-/m0/s1
• InChIKey: KDIPNFGSHYXBHW-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-(cyclopentylcarbamoyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-[(cyclopentylamino)carbonyl]-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.743181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.245958
• LogD (pH = 7.4): 2.9129167
• Log P: 3.3123152
• 摩尔折射率: 101.3834 cm^3
• 极化性: 39.913063 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.67
• LOG S: -3.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4