(1R,7S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 583117
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: Cc1ccc(cc1)CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C23H26N4O3/c1-15-3-5-16(6-4-15)8-12-27-14-23-9-7-17(30-23)19(20(23)22(27)29)21(28)26(2)13-18-24-10-11-25-18/h3-7,9-11,17,19-20H,8,12-14H2,1-2H3,(H,24,25)/t17-,19?,20?,23-/m0/s1
• InChIKey: YLACGKGPCXLYEI-AFIMQMJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[2-(4-methylphenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37127686
• LogD (pH = 7.4): 0.97694176
• Log P: 1.0016638
• 摩尔折射率: 112.8703 cm^3
• 极化性: 43.133427 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6