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

• ChemBase编号: 328782
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C12C(C(=O)N(Cc3oncc3)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCc1ccc(cc1)C)O2)Cc1ccno1
• InChI: InChI=1S/C23H25N3O4/c1-15-3-5-16(6-4-15)9-12-26-14-23-10-7-18(29-23)19(20(23)22(26)28)21(27)25(2)13-17-8-11-24-30-17/h3-8,10-11,18-20H,9,12-14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: DAXCYPBCKRLDGF-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-(isoxazol-5-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: 16.374979
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3315135
• LogD (pH = 7.4): 1.3315139
• Log P: 1.3315139
• 摩尔折射率: 111.908 cm^3
• 极化性: 42.317894 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.6
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6