7-(cyclohexylmethyl)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 509851
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c(n(nc1)C)C)CN1CC2(C(=O)N(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1c(cnn1C)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-17-19(13-22-23(17)2)15-24-12-10-21(16-24)9-6-11-25(20(21)26)14-18-7-4-3-5-8-18/h13,18H,3-12,14-16H2,1-2H3
• InChIKey: YXCPQWARIMYKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6931753
• LogD (pH = 7.4): 0.7770956
• Log P: 2.6082563
• 摩尔折射率: 117.0117 cm^3
• 极化性: 40.669582 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: 2.84
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4