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

• ChemBase编号: 691254
• 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)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-2-26-15-18(13-23-26)20(28)24-10-7-21(8-11-24)6-5-19(27)25(16-21)14-17-4-3-9-22-12-17/h3-4,9,12-13,15H,2,5-8,10-11,14,16H2,1H3
• InChIKey: LWYLLWCTRVKALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-ethylpyrazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-pyrazol-4-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): 0.374963
• LogD (pH = 7.4): 0.44624048
• Log P: 0.44725028
• 摩尔折射率: 118.1996 cm^3
• 极化性: 40.452995 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: -0.31
• LOG S: -1.73
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4