8-(4-methyl-1H-imidazole-2-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 549375
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-15-11-22-18(23-15)19(27)24-10-4-7-20(13-24)8-6-17(26)25(14-20)12-16-5-2-3-9-21-16/h2-3,5,9,11H,4,6-8,10,12-14H2,1H3,(H,22,23)
• InChIKey: XVGUFDBMPLPNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-imidazole-2-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methyl-1H-imidazole-2-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.242489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2709137
• LogD (pH = 7.4): 0.29009625
• Log P: 0.29040664
• 摩尔折射率: 100.8949 cm^3
• 极化性: 38.63283 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.92
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3