2-(2-hydroxyethyl)-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 785596
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCO)CCC1)c1c(ncnc1)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2cncnc2C)CCC1=O
• InChI: InChI=1S/C17H24N4O3/c1-13-14(9-18-12-19-13)16(24)21-6-2-4-17(11-21)5-3-15(23)20(10-17)7-8-22/h9,12,22H,2-8,10-11H2,1H3
• InChIKey: BGHBFUUGQLSAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(4-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(4-methyl-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1705756
• LogD (pH = 7.4): -1.1705534
• Log P: -1.1705532
• 摩尔折射率: 89.486 cm^3
• 极化性: 33.827824 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.72
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3