9-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 579892
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(nc1)C(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-18(2)27-16-20(13-24-27)14-25-11-7-22(8-12-25)6-3-21(28)26(17-22)15-19-4-9-23-10-5-19/h4-5,9-10,13,16,18H,3,6-8,11-12,14-15,17H2,1-2H3
• InChIKey: AYXBIYATAIWXEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1-isopropylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-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): -1.2835177
• LogD (pH = 7.4): 0.597926
• Log P: 1.5072297
• 摩尔折射率: 122.2893 cm^3
• 极化性: 42.80301 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 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: -1.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5