7-(cyclohexylmethyl)-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 659107
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-17-13-19(23(2)22-17)20(26)25-12-10-21(16-25)9-6-11-24(15-21)14-18-7-4-3-5-8-18/h13,18H,3-12,14-16H2,1-2H3
• InChIKey: JIOPHNCJDIJWKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(2,5-dimethylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0544883
• LogD (pH = 7.4): -0.21092522
• Log P: 2.4125352
• 摩尔折射率: 116.8288 cm^3
• 极化性: 40.461605 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3