(2S,4S,5R)-5-(2,3-difluorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 343885
• 分子式: C19H24F2N2O4
• 平均质量: 382.4016664
• 单一同位素质量: 382.1704137
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O
• InChI: InChI=1S/C19H24F2N2O4/c1-22-15(19(26)27)9-13(17(22)12-3-2-4-14(20)16(12)21)18(25)23-7-5-11(10-24)6-8-23/h2-4,11,13,15,17,24H,5-10H2,1H3,(H,26,27)/t13-,15-,17-/m0/s1
• InChIKey: QAAAIQWMIQOBQP-QRTARXTBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4256876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.567893
• LogD (pH = 7.4): -1.6056821
• Log P: -1.5676086
• 摩尔折射率: 94.3184 cm^3
• 极化性: 36.16712 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -4.78
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4