methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[3-(pyridin-4-yl)propyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 707490
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCCc1ccncc1)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C24H31N3O3/c1-17-8-5-6-10-19(17)21-20(16-24(2,27(21)3)23(29)30-4)22(28)26-13-7-9-18-11-14-25-15-12-18/h5-6,8,10-12,14-15,20-21H,7,9,13,16H2,1-4H3,(H,26,28)/t20-,21-,24-/m0/s1
• InChIKey: WJYNNLAMPPUWEK-HFMPRLQTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[3-(pyridin-4-yl)propyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[3-(pyridin-4-yl)propyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[3-(4-pyridinyl)propyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.625712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9400242
• LogD (pH = 7.4): 2.7477944
• Log P: 3.197644
• 摩尔折射率: 116.7819 cm^3
• 极化性: 45.653336 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.14
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7