N-cyclohexyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 597584
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)NC1CCCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)NC1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c27-19-6-8-21(15-26(19)11-7-18-14-22-16-23-18)9-12-25(13-10-21)20(28)24-17-4-2-1-3-5-17/h14,16-17H,1-13,15H2,(H,22,23)(H,24,28)
• InChIKey: FZWRUDVXSRMMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-cyclohexyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-cyclohexyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.099223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1264745
• LogD (pH = 7.4): 0.86349005
• Log P: 0.91549593
• 摩尔折射率: 107.7536 cm^3
• 极化性: 41.67321 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.87
• LOG S: -3.62
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4