9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 326820
• 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)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N5O2/c1-2-17-13-18(24-23-17)20(28)25-11-7-21(8-12-25)6-3-19(27)26(15-21)14-16-4-9-22-10-5-16/h4-5,9-10,13H,2-3,6-8,11-12,14-15H2,1H3,(H,23,24)
• InChIKey: FKDUWFACMGXINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2H-pyrazole-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.7850065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60891867
• LogD (pH = 7.4): 0.71530986
• Log P: 0.7186734
• 摩尔折射率: 107.3309 cm^3
• 极化性: 40.454662 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.32
• LOG S: -1.72
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4