3-{2-azaspiro[4.4]nonan-2-ylmethyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 666571
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CC2(CC1)CCCC2)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC2(C1)CCCC2)F
• InChI: InChI=1S/C22H31FN2O3/c1-28-18-5-6-19(23)17(13-18)14-25-11-4-9-22(27,20(25)26)16-24-12-10-21(15-24)7-2-3-8-21/h5-6,13,27H,2-4,7-12,14-16H2,1H3
• InChIKey: BBJDILQRHMBNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azaspiro[4.4]nonan-2-ylmethyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{2-azaspiro[4.4]nonan-2-ylmethyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-(2-azaspiro[4.4]non-2-ylmethyl)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.07481381
• Log P: 2.5958583
• 摩尔折射率: 106.3343 cm^3
• 极化性: 41.308033 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.465835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8609802

Provided by Chembridge

• Log P: 3.31
• LOG S: -4.87
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1