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

• ChemBase编号: 606820
• 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)[nH]nc(c1)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)C)CCC1=O)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)6-10-22-12-19(8-5-17(22)24)7-4-9-23(13-19)18(25)16-11-15(3)20-21-16/h11,14H,4-10,12-13H2,1-3H3,(H,20,21)
• InChIKey: KBBQQVWERVCAOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2779785
• LogD (pH = 7.4): 1.2766503
• Log P: 1.2781625
• 摩尔折射率: 98.5165 cm^3
• 极化性: 37.285778 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.06
• LOG S: -2.63
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4