8-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 365102
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC(C)C)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1nccc(n1)N1CCCC(C1)O)C
• InChI: InChI=1S/C21H33N5O2/c1-16(2)13-26-15-21(12-19(26)28)6-10-24(11-7-21)20-22-8-5-18(23-20)25-9-3-4-17(27)14-25/h5,8,16-17,27H,3-4,6-7,9-15H2,1-2H3
• InChIKey: WRLWEZHCOOEMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(3-hydroxy-1-piperidinyl)-2-pyrimidinyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8467173
• LogD (pH = 7.4): 1.8835555
• Log P: 1.9988071
• 摩尔折射率: 111.6478 cm^3
• 极化性: 41.776115 Å^3
• 极化表面积: 72.8 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: 2.28
• LOG S: -3.97
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4