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

• ChemBase编号: 659898
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cc(n(n2)CC)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-4-6-11-22-14-20(10-8-18(22)25)9-7-12-23(15-20)19(26)17-13-16(3)24(5-2)21-17/h13H,4-12,14-15H2,1-3H3
• InChIKey: OLDJBTZRWVVTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0056636
• LogD (pH = 7.4): 2.0056677
• Log P: 2.0056677
• 摩尔折射率: 114.2412 cm^3
• 极化性: 39.047577 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: 1.1
• LOG S: -2.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5