2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 481033
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-17-13-18(2)26(23-17)16-21(27)25-11-9-22(10-12-25)14-20(15-24(22)3)19-7-5-4-6-8-19/h4-8,13,20H,9-12,14-16H2,1-3H3
• InChIKey: INGRGAXTCLBPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7287136
• LogD (pH = 7.4): -0.62701255
• Log P: 1.7055793
• 摩尔折射率: 119.8511 cm^3
• 极化性: 41.713684 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: 3.13
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3