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

• ChemBase编号: 823865
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1(nc(cc1)C)CC(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)Cn1ccc(n1)C
• InChI: InChI=1S/C21H34N4O/c1-18-8-12-25(22-18)15-20(26)24-13-10-21(17-24)9-5-11-23(16-21)14-19-6-3-2-4-7-19/h8,12,19H,2-7,9-11,13-17H2,1H3
• InChIKey: WRUFSPAIKDTQKV-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]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 7-(cyclohexylmethyl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): -1.1555724
• LogD (pH = 7.4): -0.31861228
• Log P: 2.3129344
• 摩尔折射率: 115.7797 cm^3
• 极化性: 40.75188 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: 3.51
• LOG S: -3.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4