7-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 648078
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1c(N2CC3(OC(=O)N(C3)C)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H25N5O3/c1-20-11-17(25-16(20)24)6-2-8-22(12-17)15-18-7-3-14(19-15)21-9-4-13(23)5-10-21/h3,7,13,23H,2,4-6,8-12H2,1H3
• InChIKey: NIBJZVFEFSYMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

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): -0.20191099
• LogD (pH = 7.4): 0.8291659
• Log P: 0.9397646
• 摩尔折射率: 94.609 cm^3
• 极化性: 35.159256 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 1.18
• LOG S: -2.74
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 2