2-methyl-9-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 790819
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C21H26N4O2/c1-15-4-3-5-16(12-15)19-17(13-22-23-19)20(27)25-10-8-21(9-11-25)7-6-18(26)24(2)14-21/h3-5,12-13H,6-11,14H2,1-2H3,(H,22,23)
• InChIKey: PFLCZWIVKJIKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.813082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0064337
• LogD (pH = 7.4): 2.006296
• Log P: 2.0064626
• 摩尔折射率: 105.5847 cm^3
• 极化性: 40.85353 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2