1-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 560680
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c(N2CC3(OCC2)CCCC3)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C17H26N4O2/c22-14-4-3-9-20(12-14)15-5-8-18-16(19-15)21-10-11-23-17(13-21)6-1-2-7-17/h5,8,14,22H,1-4,6-7,9-13H2
• InChIKey: XLSIVQRUEPBOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-[2-(6-oxa-9-azaspiro[4.5]dec-9-yl)pyrimidin-4-yl]piperidin-3-ol

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): 1.2496294
• LogD (pH = 7.4): 2.2708845
• Log P: 2.3744993
• 摩尔折射率: 90.7198 cm^3
• 极化性: 33.896812 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.51
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2