8-(1-methyl-1H-pyrazole-4-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 416287
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)cn(nc1)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C18H26N4O2/c1-14(2)4-7-22-13-18(10-16(22)23)5-8-21(9-6-18)17(24)15-11-19-20(3)12-15/h4,11-12H,5-10,13H2,1-3H3
• InChIKey: SXDCAZLNLLBHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-4-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50030494
• LogD (pH = 7.4): 0.5003189
• Log P: 0.50031906
• 摩尔折射率: 105.5125 cm^3
• 极化性: 35.20196 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3