(2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 499030
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H20F2N2O4/c1-20-13(17(23)24)9-11(16(22)21-5-7-25-8-6-21)15(20)10-3-2-4-12(18)14(10)19/h2-4,11,13,15H,5-9H2,1H3,(H,23,24)/t11-,13-,15-/m0/s1
• InChIKey: ABYVGLNGSFKRST-WHOFXGATSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-1-methyl-4-(morpholin-4-ylcarbonyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3490889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.566646
• LogD (pH = 7.4): -1.6044135
• Log P: -1.566351
• 摩尔折射率: 84.8506 cm^3
• 极化性: 32.59716 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3