2-butyl-8-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 359288
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cc(nn2C)CC)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-4-6-11-23-14-20(10-8-18(23)25)9-7-12-24(15-20)19(26)17-13-16(5-2)21-22(17)3/h13H,4-12,14-15H2,1-3H3
• InChIKey: IAVWROJLDRJGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(5-ethyl-2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 58.44 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8152606
• LogD (pH = 7.4): 1.8153541
• Log P: 1.8153553
• 摩尔折射率: 113.8108 cm^3
• 极化性: 39.043594 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5