(1R,7S)-N-(2-hydroxyethyl)-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: 555668
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)OC)O2)C
• InChI: InChI=1S/C20H24N2O5/c1-21(8-9-23)18(24)16-15-6-7-20(27-15)12-22(19(25)17(16)20)11-13-4-3-5-14(10-13)26-2/h3-7,10,15-17,23H,8-9,11-12H2,1-2H3/t15-,16?,17?,20-/m0/s1
• InChIKey: FCJUGJONLVDYQC-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 15.507965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3273617
• LogD (pH = 7.4): -0.32736164
• Log P: -0.32736164
• 摩尔折射率: 98.9352 cm^3
• 极化性: 38.132248 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.8
• LOG S: -2.07
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6