8-(1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 834448
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2ncc[nH]2)CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H25N5O2/c26-17-5-8-20(14-24(17)13-6-16-4-1-2-9-21-16)7-3-12-25(15-20)19(27)18-22-10-11-23-18/h1-2,4,9-11H,3,5-8,12-15H2,(H,22,23)
• InChIKey: AJXANFUSRIILPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(1H-imidazol-2-ylcarbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.824494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34977096
• LogD (pH = 7.4): 0.39386564
• Log P: 0.39604923
• 摩尔折射率: 101.0028 cm^3
• 极化性: 38.70883 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.99
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4