8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 488086
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-16-18(13-24(2)23-16)20(28)25-10-4-7-21(14-25)8-6-19(27)26(15-21)12-17-5-3-9-22-11-17/h3,5,9,11,13H,4,6-8,10,12,14-15H2,1-2H3
• InChIKey: HJMOZFRELACVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1,3-dimethylpyrazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-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): 0.30530104
• LogD (pH = 7.4): 0.3767085
• Log P: 0.37771997
• 摩尔折射率: 117.8885 cm^3
• 极化性: 40.374683 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: -0.25
• LOG S: -1.78
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3