(1R,7S)-N-methyl-4-oxo-3-[4-(propan-2-yl)phenyl]-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 473295
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nccs1)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1nccs1)C
• InChI: InChI=1S/C23H25N3O3S/c1-14(2)15-4-6-16(7-5-15)26-13-23-9-8-17(29-23)19(20(23)22(26)28)21(27)25(3)12-18-24-10-11-30-18/h4-11,14,17,19-20H,12-13H2,1-3H3/t17-,19?,20?,23-/m0/s1
• InChIKey: QWJAUDILJCPOOI-AFIMQMJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1551447
• LogD (pH = 7.4): 2.1553352
• Log P: 2.1553385
• 摩尔折射率: 114.6835 cm^3
• 极化性: 44.09406 Å^3
• 极化表面积: 62.74 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: 3.41
• LOG S: -3.49
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5