(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 353807
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O4/c1-20-8-6-18(25,7-9-20)17(24)21-10-14(15(11-21)16(22)23)12-2-4-13(19)5-3-12/h2-5,14-15,25H,6-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: ZSYYRMXROBHBTF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9090602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4495595
• LogD (pH = 7.4): -2.4873126
• Log P: -2.444715
• 摩尔折射率: 89.8623 cm^3
• 极化性: 34.583004 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: 0.75
• LOG S: -2.4
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3