2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 819603
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2nc(ccc2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C21H27N5O2/c1-16-4-2-5-18(24-16)20(28)26-10-3-8-21(14-26)9-6-19(27)25(13-21)11-7-17-12-22-15-23-17/h2,4-5,12,15H,3,6-11,13-14H2,1H3,(H,22,23)
• InChIKey: AUJLKHCFVMHPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(6-methylpyridin-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2533836
• LogD (pH = 7.4): 0.48371786
• Log P: 0.5357248
• 摩尔折射率: 105.7451 cm^3
• 极化性: 40.465847 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: 0.16
• LOG S: -3.43
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4