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

• ChemBase编号: 707995
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1)C
• InChI: InChI=1S/C22H36N4O/c1-3-26-20(14-18(2)23-26)21(27)25-13-11-22(17-25)10-7-12-24(16-22)15-19-8-5-4-6-9-19/h14,19H,3-13,15-17H2,1-2H3
• InChIKey: VDGBDNHNYUHTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclohexylmethyl)-2-[(1-ethyl-3-methyl-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): -0.69761616
• LogD (pH = 7.4): 0.14653018
• Log P: 2.7693431
• 摩尔折射率: 121.5774 cm^3
• 极化性: 42.303234 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3