9-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 693499
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(C2(C1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C27H32N4O3/c1-20-24(26(33)31(28(20)2)22-9-5-4-6-10-22)17-29-18-25(32)30(27(19-29)15-7-8-16-27)21-11-13-23(34-3)14-12-21/h4-6,9-14H,7-8,15-19H2,1-3H3
• InChIKey: ASTFMQMDVQZLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 9-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-6,9-diazaspiro[4.5]decan-7-one
• 别名: 9-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-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: 17.489813
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3472391
• LogD (pH = 7.4): 2.646972
• Log P: 2.7681234
• 摩尔折射率: 132.5502 cm^3
• 极化性: 50.84488 Å^3
• 极化表面积: 56.33 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: 3.51
• LOG S: -3.22
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 4