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

• ChemBase编号: 705420
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-2-26-14-18(12-23-26)20(28)24-10-4-7-21(15-24)8-6-19(27)25(16-21)13-17-5-3-9-22-11-17/h3,5,9,11-12,14H,2,4,6-8,10,13,15-16H2,1H3
• InChIKey: IRBJXXPSQXBRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(1-ethylpyrazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-ethyl-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): 0.53087044
• LogD (pH = 7.4): 0.60214794
• Log P: 0.60315776
• 摩尔折射率: 118.0456 cm^3
• 极化性: 40.45299 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: -0.18
• LOG S: -1.84
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4