N-(3,5-dimethylphenyl)-6-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 758098
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC2(C(C2)C(=O)Nc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cn1nc(C)c2c(c1=O)cccc2)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H30N4O3/c1-17-12-18(2)14-20(13-17)28-25(33)23-15-27(23)8-10-30(11-9-27)24(32)16-31-26(34)22-7-5-4-6-21(22)19(3)29-31/h4-7,12-14,23H,8-11,15-16H2,1-3H3,(H,28,33)
• InChIKey: SNXCTMMUMDPYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0299015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8346987
• LogD (pH = 7.4): 2.8346984
• Log P: 2.8346987
• 摩尔折射率: 132.5563 cm^3
• 极化性: 49.320656 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -7.1
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4