3-hydroxy-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 617710
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC2(CC1)CCN(CC2)C)O
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C23H35N3O2/c1-24-15-10-22(11-16-24)12-17-25(18-22)19-23(28)9-5-13-26(21(23)27)14-8-20-6-3-2-4-7-20/h2-4,6-7,28H,5,8-19H2,1H3
• InChIKey: YRZVSKNOJKSKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.469816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1940484
• LogD (pH = 7.4): -3.3855107
• Log P: 1.7171811
• 摩尔折射率: 113.5348 cm^3
• 极化性: 44.333733 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.23
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5