9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 855563
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H33N3O3/c1-16-12-23-19(17(2)21(16)27)14-24-9-7-22(8-10-24)6-5-20(26)25(15-22)13-18-4-3-11-28-18/h12,18H,3-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: KGZPIFDUAPDOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.837925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1539071
• LogD (pH = 7.4): 0.5987836
• Log P: 1.2318943
• 摩尔折射率: 110.837 cm^3
• 极化性: 42.490807 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.94
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4