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

• ChemBase编号: 380982
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3)C(=O)N(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)N(C)C
• InChI: InChI=1S/C20H24N2O3/c1-12-5-6-14(9-13(12)2)10-22-11-20-8-7-15(25-20)16(17(20)19(22)24)18(23)21(3)4/h5-9,15-17H,10-11H2,1-4H3/t15-,16?,17?,20-/m0/s1
• InChIKey: QWFWEPANUBSYDM-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.36045
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5472543
• LogD (pH = 7.4): 1.5472544
• Log P: 1.5472544
• 摩尔折射率: 96.2621 cm^3
• 极化性: 36.639423 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3