7-(cyclohexylmethyl)-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 443921
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-16-12-21-18(22-16)19(25)24-11-9-20(15-24)8-5-10-23(14-20)13-17-6-3-2-4-7-17/h12,17H,2-11,13-15H2,1H3,(H,21,22)
• InChIKey: KNXXHICOQIAHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.270383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1429436
• LogD (pH = 7.4): -0.2828992
• Log P: 2.088722
• 摩尔折射率: 100.4799 cm^3
• 极化性: 38.71467 Å^3
• 极化表面积: 52.23 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: 2.79
• LOG S: -4.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3