(2S,4S,5R)-5-(2,3-difluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 326649
• 分子式: C18H22F2N2O4
• 平均质量: 368.3750864
• 单一同位素质量: 368.15476363
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(c(F)ccc1)F)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O
• InChI: InChI=1S/C18H22F2N2O4/c1-21-14(18(25)26)9-12(17(24)22-7-5-10(23)6-8-22)16(21)11-3-2-4-13(19)15(11)20/h2-4,10,12,14,16,23H,5-9H2,1H3,(H,25,26)/t12-,14-,16-/m0/s1
• InChIKey: ZIDAYOCYAGKJPJ-NOLJZWGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.385583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.029391
• LogD (pH = 7.4): -2.0671678
• Log P: -2.029101
• 摩尔折射率: 89.5004 cm^3
• 极化性: 34.34749 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 0.49
• LOG S: -4.37
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3