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

• ChemBase编号: 349492
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)c2nc[nH]c2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1c[nH]cn1)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O/c24-18(17-11-20-15-21-17)23-10-8-19(14-23)7-4-9-22(13-19)12-16-5-2-1-3-6-16/h11,15-16H,1-10,12-14H2,(H,20,21)
• InChIKey: CHDDFPNSAIIZCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2653074
• LogD (pH = 7.4): -0.36057812
• Log P: 1.8415647
• 摩尔折射率: 96.0392 cm^3
• 极化性: 36.947308 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: 2.52
• LOG S: -3.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3