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

• ChemBase编号: 747546
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-5-9-25-14-18(17(4)22-25)20(27)23-11-7-21(8-12-23)13-19(26)24(15-21)10-6-16(2)3/h6,14H,5,7-13,15H2,1-4H3
• InChIKey: YREPAISPERBTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-methyl-1-propylpyrazole-4-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(3-methyl-1-propyl-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): 1.5108852
• LogD (pH = 7.4): 1.5110179
• Log P: 1.5110196
• 摩尔折射率: 119.3766 cm^3
• 极化性: 40.636707 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5