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

• ChemBase编号: 860432
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1(c(ncc1)C)C(CC(=O)N1CCC2(CN(C(=O)CC2)CCCO)CC1)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)CC(n2ccnc2C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-16(24-12-8-21-17(24)2)14-19(27)22-10-6-20(7-11-22)5-4-18(26)23(15-20)9-3-13-25/h8,12,16,25H,3-7,9-11,13-15H2,1-2H3
• InChIKey: RVPKJIZSNBNZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[3-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[3-(2-methylimidazol-1-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[3-(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): -1.7812468
• LogD (pH = 7.4): -1.0060112
• Log P: -0.77210176
• 摩尔折射率: 103.4884 cm^3
• 极化性: 39.97797 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6