1,9-dimethyl-4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 453686
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(ncc(c1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)c1c(C)cccc1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H31N5O/c1-18-6-4-5-7-20(18)27-16-19(14-23-27)15-26-13-12-25(3)22(17-26)9-8-21(28)24(2)11-10-22/h4-7,14,16H,8-13,15,17H2,1-3H3
• InChIKey: CNUZKAMXHCBHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2037538
• LogD (pH = 7.4): 0.4767473
• Log P: 1.8770394
• 摩尔折射率: 113.6645 cm^3
• 极化性: 44.08059 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3