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

• ChemBase编号: 654403
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C20H32N4O/c1-22-13-18(12-21-22)14-23-11-9-20(16-23)8-5-10-24(19(20)25)15-17-6-3-2-4-7-17/h12-13,17H,2-11,14-16H2,1H3
• InChIKey: RZZLROXDXLHMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(1-methyl-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): -0.79453975
• LogD (pH = 7.4): 0.7967356
• Log P: 2.408695
• 摩尔折射率: 111.862 cm^3
• 极化性: 38.906628 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: 2.62
• LOG S: -2.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4