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

• ChemBase编号: 757358
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(CN(C(=O)C(C2)c2ccccc2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2ccn(n2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-3-25-16-22(15-18(20(25)27)17-7-5-4-6-8-17)10-13-26(14-11-22)21(28)19-9-12-24(2)23-19/h4-9,12,18H,3,10-11,13-16H2,1-2H3
• InChIKey: CSJRXAORILEQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(1-methyl-1H-pyrazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(1-methylpyrazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4-phenyl-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): 2.0030887
• LogD (pH = 7.4): 2.0030901
• Log P: 2.0030901
• 摩尔折射率: 120.0414 cm^3
• 极化性: 41.3436 Å^3
• 极化表面积: 58.44 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: 0.54
• LOG S: -2.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3