(2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(2-methoxyethyl)(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 497242
• 分子式: C17H22F2N2O4
• 平均质量: 356.3643864
• 单一同位素质量: 356.15476363
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N(CCOC)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O)CCOC
• InChI: InChI=1S/C17H22F2N2O4/c1-20(7-8-25-3)16(22)11-9-13(17(23)24)21(2)15(11)10-5-4-6-12(18)14(10)19/h4-6,11,13,15H,7-9H2,1-3H3,(H,23,24)/t11-,13-,15-/m0/s1
• InChIKey: STWAMAQHNGAOTQ-WHOFXGATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3017162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3965101
• LogD (pH = 7.4): -1.4314215
• Log P: -1.3962374
• 摩尔折射率: 86.8196 cm^3
• 极化性: 33.299194 Å^3
• 极化表面积: 70.08 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: 0.84
• LOG S: -4.59
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6