2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 400048
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H29N7O2/c1-15-23-17(25-24-15)3-4-18(28)26-9-2-7-20(12-26)8-5-19(29)27(13-20)10-6-16-11-21-14-22-16/h11,14H,2-10,12-13H2,1H3,(H,21,22)(H,23,24,25)
• InChIKey: DGUQLEWYABXVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.132346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0384138
• LogD (pH = 7.4): -0.22575234
• Log P: -0.16407411
• 摩尔折射率: 109.2462 cm^3
• 极化性: 41.217407 Å^3
• 极化表面积: 110.87 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.98
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 6