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

• ChemBase编号: 318813
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2cc(nn2C)CCC)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c1-4-6-12-24-15-21(11-9-19(24)26)10-7-13-25(16-21)20(27)18-14-17(8-5-2)22-23(18)3/h14H,4-13,15-16H2,1-3H3
• InChIKey: MCRWWRHEEAOTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(2-methyl-5-propylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(1-methyl-3-propyl-1H-pyrazol-5-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): 2.2598343
• LogD (pH = 7.4): 2.2599227
• Log P: 2.259924
• 摩尔折射率: 118.4118 cm^3
• 极化性: 40.881615 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6