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

• ChemBase编号: 829431
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)n(ncc1)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ccnn2C)CCC1=O)C
• InChI: InChI=1S/C19H30N4O2/c1-15(2)7-12-22-13-19(9-5-17(22)24)8-4-11-23(14-19)18(25)16-6-10-20-21(16)3/h6,10,15H,4-5,7-9,11-14H2,1-3H3
• InChIKey: UTTIKJKZQVUJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-5-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methylbutyl)-8-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[(1-methyl-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): 1.2704531
• LogD (pH = 7.4): 1.2704681
• Log P: 1.2704684
• 摩尔折射率: 109.141 cm^3
• 极化性: 37.28526 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: 0.45
• LOG S: -2.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4