9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 590074
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nn(c1)C)C)CN1CC(=O)N(C2(C1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-16-17(12-23(2)22-16)13-24-14-20(26)25(21(15-24)10-4-5-11-21)18-6-8-19(27-3)9-7-18/h6-9,12H,4-5,10-11,13-15H2,1-3H3
• InChIKey: NSRLLBQMNPYOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 9-[(1,3-dimethylpyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• 别名: 9-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

理论计算性质

JChem

• Acid pKa: 17.489868
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1005985
• LogD (pH = 7.4): 2.140321
• Log P: 2.1994984
• 摩尔折射率: 116.3704 cm^3
• 极化性: 40.604465 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3