8-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 338666
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)N(C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-20(2)16(24)22-8-3-6-17(12-22)7-4-15(23)21(11-17)9-5-14-10-18-13-19-14/h10,13H,3-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: OUYYYIVDWVBIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-[2-(1H-imidazol-4-yl)ethyl]-N,N-dimethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

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): -1.2932123
• LogD (pH = 7.4): -0.5561969
• Log P: -0.5041911
• 摩尔折射率: 91.4821 cm^3
• 极化性: 35.049618 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3