2-(3-hydroxypropyl)-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 852833
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)CC2)CCCO)CC1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cncnc2C)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-14-15(11-19-13-20-14)17(25)21-8-5-18(6-9-21)4-3-16(24)22(12-18)7-2-10-23/h11,13,23H,2-10,12H2,1H3
• InChIKey: PVNQHDVSGPMKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(4-methylpyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2665235
• LogD (pH = 7.4): -1.2665012
• Log P: -1.2665008
• 摩尔折射率: 94.5054 cm^3
• 极化性: 35.659668 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.9
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4