2-[2-(1H-imidazol-4-yl)ethyl]-9-[(1r,4r)-4-methylcyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 368178
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1CC[C@H](CC1)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H34N4O2/c1-17-2-4-18(5-3-17)21(28)25-12-9-22(10-13-25)8-6-20(27)26(15-22)11-7-19-14-23-16-24-19/h14,16-18H,2-13,15H2,1H3,(H,23,24)/t17-,18-
• InChIKey: GEAIEVKMOODPQU-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(1r,4r)-4-methylcyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(1r,4r)-4-methylcyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[(trans-4-methylcyclohexyl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83759415
• LogD (pH = 7.4): 1.5746104
• Log P: 1.6266162
• 摩尔折射率: 108.9168 cm^3
• 极化性: 42.367447 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4