9-(1-ethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 845940
• 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)Cc3cnccc3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-2-26-18(6-11-23-26)20(28)24-12-8-21(9-13-24)7-5-19(27)25(16-21)15-17-4-3-10-22-14-17/h3-4,6,10-11,14H,2,5,7-9,12-13,15-16H2,1H3
• InChIKey: CXZPMXQDCUGLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethylpyrazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-2-(pyridin-3-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): 0.29496297
• LogD (pH = 7.4): 0.36624157
• Log P: 0.3672514
• 摩尔折射率: 118.0771 cm^3
• 极化性: 40.454582 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.2
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4