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

• ChemBase编号: 770232
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1c(N2CCC3(OC(=O)NC3)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H23N5O3/c22-12-2-1-7-21(10-12)13-3-6-17-14(19-13)20-8-4-16(5-9-20)11-18-15(23)24-16/h3,6,12,22H,1-2,4-5,7-11H2,(H,18,23)
• InChIKey: KEEHLMLAPXLBRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.422928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43513116
• LogD (pH = 7.4): 0.6012301
• Log P: 0.71608853
• 摩尔折射率: 89.7123 cm^3
• 极化性: 33.329937 Å^3
• 极化表面积: 90.82 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.21
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 2