2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 738354
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(c(c(ncc1CO)C)O)CN1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC2(C1)CCC(=O)N(C2)CCN(C)C)O)C
• InChI: InChI=1S/C21H34N4O3/c1-16-20(28)18(17(13-26)11-22-16)12-24-8-4-6-21(14-24)7-5-19(27)25(15-21)10-9-23(2)3/h11,26,28H,4-10,12-15H2,1-3H3
• InChIKey: CFRCNXREBRVDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.00709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0442824
• LogD (pH = 7.4): -2.5794964
• Log P: -1.1140647
• 摩尔折射率: 110.8593 cm^3
• 极化性: 42.843273 Å^3
• 极化表面积: 80.14 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: 6
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.44
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6