(2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 407680
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCN(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCN(C)C)C(=O)O
• InChI: InChI=1S/C20H31N3O4/c1-6-20(19(25)26)13-16(18(24)21-11-12-22(2)3)17(23(20)4)14-7-9-15(27-5)10-8-14/h7-10,16-17H,6,11-13H2,1-5H3,(H,21,24)(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: SLEIMBLEWKCUBD-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-{[2-(dimethylamino)ethyl]carbamoyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.256543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9284983
• LogD (pH = 7.4): -2.1780403
• Log P: -1.187776
• 摩尔折射率: 104.1662 cm^3
• 极化性: 40.83544 Å^3
• 极化表面积: 82.11 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: 6
• 质子供体: 2
• Log P: 1.36
• LOG S: -5.18
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8