8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 791308
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C19H30N4O2/c1-5-23-15(4)16(11-20-23)18(25)21-8-6-19(7-9-21)10-17(24)22(13-19)12-14(2)3/h11,14H,5-10,12-13H2,1-4H3
• InChIKey: PMZYLVIZULHQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-ethyl-5-methylpyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-2-isobutyl-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): 0.93970054
• LogD (pH = 7.4): 0.9397449
• Log P: 0.9397454
• 摩尔折射率: 110.0368 cm^3
• 极化性: 37.20665 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4