2-(2-fluoro-5-methoxyphenyl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

• ChemBase编号: 536347
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: c1(C(N2CCC(CN3C(=O)CCC3)CC2)C(=O)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(N1CCC(CC1)CN1CCCC1=O)C(=O)O)F
• InChI: InChI=1S/C19H25FN2O4/c1-26-14-4-5-16(20)15(11-14)18(19(24)25)21-9-6-13(7-10-21)12-22-8-2-3-17(22)23/h4-5,11,13,18H,2-3,6-10,12H2,1H3,(H,24,25)
• InChIKey: GMOIVEVUUFQZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-2-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (2-fluoro-5-methoxyphenyl)({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl})acetic acid
• 别名: (2-fluoro-5-methoxyphenyl){4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.2152877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1921028
• LogD (pH = 7.4): -1.238642
• Log P: -1.1917056
• 摩尔折射率: 94.5458 cm^3
• 极化性: 36.461174 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: 1.8
• LOG S: -5.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6