4-methyl-N-(2-methylphenyl)-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexane-1-carboxamide

• ChemBase编号: 194314
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n12c([C@@H]3CN(C4(C(=O)Nc5c(C)cccc5)CCC(CC4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC1CCC(CC1)(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H33N3O2/c1-18-10-12-26(13-11-18,25(31)27-22-7-4-3-6-19(22)2)28-15-20-14-21(17-28)23-8-5-9-24(30)29(23)16-20/h3-9,18,20-21H,10-17H2,1-2H3,(H,27,31)
• InChIKey: XYVZPNJLEQNOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(2-methylphenyl)-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 4-methyl-N-(2-methylphenyl)-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]cyclohexane-1-carboxamide

登记号

• PubChem SID: 164250224
• PubChem CID: 16398292

理论计算性质

• Acid pKa: 13.347223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0378506
• LogD (pH = 7.4): 2.801045
• Log P: 3.8433378
• 摩尔折射率: 127.2287 cm^3
• 极化性: 47.62153 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds