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

• ChemBase编号: 854389
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)OC)O2)C
• InChI: InChI=1S/C20H24N2O4/c1-4-21(2)18(23)16-15-8-9-20(26-15)12-22(19(24)17(16)20)11-13-6-5-7-14(10-13)25-3/h5-10,15-17H,4,11-12H2,1-3H3/t15-,16?,17?,20-/m0/s1
• InChIKey: VQMCTDVBBFRNCY-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.356638
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7195483
• LogD (pH = 7.4): 0.71954834
• Log P: 0.71954834
• 摩尔折射率: 97.3915 cm^3
• 极化性: 37.484085 Å^3
• 极化表面积: 59.08 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: 1.65
• LOG S: -3.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5