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

• ChemBase编号: 827644
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-13-23-19(24-16)20(28)26-11-4-8-21(15-26)9-6-18(27)25(14-21)12-7-17-5-2-3-10-22-17/h2-3,5,10,13H,4,6-9,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: WWMAEQIECQVIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methyl-1H-imidazole-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-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): 0.4816398
• LogD (pH = 7.4): 0.52675205
• Log P: 0.5274194
• 摩尔折射率: 105.5943 cm^3
• 极化性: 40.47116 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: 0.58
• LOG S: -1.18
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4