(1R,5S,6R,7S)-3-methyl-4-oxo-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 762852
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [C@@H]12[C@@]3(O[C@H]([C@@H]1C(=O)N[C@@H]1CC[C@@H](n4cnnc4)CC1)C=C3)CN(C2=O)C
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H23N5O3/c1-22-8-18-7-6-13(26-18)14(15(18)17(22)25)16(24)21-11-2-4-12(5-3-11)23-9-19-20-10-23/h6-7,9-15H,2-5,8H2,1H3,(H,21,24)/t11-,12-,13-,14-,15+,18-/m0/s1
• InChIKey: HRFNDSNQEZIKLI-FEYHDCIHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3788706
• LogD (pH = 7.4): -1.3786116
• Log P: -1.3786082
• 摩尔折射率: 95.2185 cm^3
• 极化性: 35.685394 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.61
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3