(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(morpholin-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 642304
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCCN1CCOCC1)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCCN1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-15-6-4-5-7-16(15)18-17(14-21(2,20(26)27)23(18)3)19(25)22-8-9-24-10-12-28-13-11-24/h4-7,17-18H,8-14H2,1-3H3,(H,22,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: FKKDDPQNEAEPTD-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(morpholin-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[2-(morpholin-4-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(2-morpholin-4-ylethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5687515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8204362
• LogD (pH = 7.4): -1.1407126
• Log P: -1.1257379
• 摩尔折射率: 107.2947 cm^3
• 极化性: 41.89115 Å^3
• 极化表面积: 82.11 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -4.74
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6