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

• ChemBase编号: 447825
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc(ccc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C21H29N5O/c1-17-4-2-5-19(24-17)13-25-10-3-8-21(14-25)9-6-20(27)26(15-21)11-7-18-12-22-16-23-18/h2,4-5,12,16H,3,6-11,13-15H2,1H3,(H,22,23)
• InChIKey: HEIMLMFUXGNGOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1158297
• LogD (pH = 7.4): 0.33206144
• Log P: 0.87475073
• 摩尔折射率: 105.2658 cm^3
• 极化性: 40.975315 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5