2-(3-hydroxypropyl)-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 346110
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCn1c(ncc1)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)CCCn2ccnc2C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-17-21-9-14-22(17)10-2-4-18(26)23-12-7-20(8-13-23)6-5-19(27)24(16-20)11-3-15-25/h9,14,25H,2-8,10-13,15-16H2,1H3
• InChIKey: CQVQJXCQXBPEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[4-(2-methylimidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9129256
• LogD (pH = 7.4): -1.1450825
• Log P: -0.9000156
• 摩尔折射率: 103.8246 cm^3
• 极化性: 39.97821 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.99
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7