1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 689790
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C22H36N4O/c1-24-15-20(14-23-24)8-9-21(27)26-13-11-22(18-26)10-5-12-25(17-22)16-19-6-3-2-4-7-19/h14-15,19H,2-13,16-18H2,1H3
• InChIKey: ZQQBFQLYOKLTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -0.68182665
• LogD (pH = 7.4): 0.15436077
• Log P: 2.785898
• 摩尔折射率: 121.0122 cm^3
• 极化性: 42.59291 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5