9-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 738221
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC3(CN(C(=O)CC3)C)CC2)cccc1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-17-14-18(2)26(23-17)20-7-5-4-6-19(20)15-25-12-10-22(11-13-25)9-8-21(27)24(3)16-22/h4-7,14H,8-13,15-16H2,1-3H3
• InChIKey: JIWVIWGNAOQPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0469897
• LogD (pH = 7.4): 0.48004183
• Log P: 2.215936
• 摩尔折射率: 109.8657 cm^3
• 极化性: 42.474537 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3