9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 782291
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C21H27N5O2/c1-16-18(14-24(2)23-16)20(28)25-11-7-21(8-12-25)6-3-19(27)26(15-21)13-17-4-9-22-10-5-17/h4-5,9-10,14H,3,6-8,11-13,15H2,1-2H3
• InChIKey: DKXHBZVNLAJGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,3-dimethylpyrazole-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11206417
• LogD (pH = 7.4): 0.22019108
• Log P: 0.2218125
• 摩尔折射率: 118.0425 cm^3
• 极化性: 40.374435 Å^3
• 极化表面积: 71.33 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: -0.38
• LOG S: -1.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3