1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 760244
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(N2CCC3(CC2)CCOCC3)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H28N4O2/c23-15-2-9-21(10-3-15)16-1-8-19-17(20-16)22-11-4-18(5-12-22)6-13-24-14-7-18/h1,8,15,23H,2-7,9-14H2
• InChIKey: ADPMIGMLKMTNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{3-oxa-9-azaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-[2-(3-oxa-9-azaspiro[5.5]undec-9-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30918762
• LogD (pH = 7.4): 1.3517059
• Log P: 1.4720423
• 摩尔折射率: 96.2783 cm^3
• 极化性: 35.7338 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: 1.69
• LOG S: -3.07
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2