(2S,4S,5R)-5-(2,3-difluorophenyl)-4-{[2-(dimethylamino)ethyl](methyl)carbamoyl}-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 485266
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O)CCN(C)C
• InChI: InChI=1S/C18H25F2N3O3/c1-21(2)8-9-22(3)17(24)12-10-14(18(25)26)23(4)16(12)11-6-5-7-13(19)15(11)20/h5-7,12,14,16H,8-10H2,1-4H3,(H,25,26)/t12-,14-,16-/m0/s1
• InChIKey: OETOIWMADLKOTA-NOLJZWGESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-{[2-(dimethylamino)ethyl](methyl)carbamoyl}-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-{[2-(dimethylamino)ethyl](methyl)carbamoyl}-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3427608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9054568
• LogD (pH = 7.4): -2.133372
• Log P: -1.7226552
• 摩尔折射率: 93.7952 cm^3
• 极化性: 35.90041 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -4.55
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6