(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 603436
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C22H28N2O4/c1-14-5-6-16(11-15(14)2)12-24-13-22-8-7-17(28-22)18(19(22)21(24)26)20(25)23(3)9-10-27-4/h5-8,11,17-19H,9-10,12-13H2,1-4H3/t17-,18?,19?,22-/m0/s1
• InChIKey: OJMHDGIYGFDSSQ-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-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)-3-[(3,4-dimethylphenyl)methyl]-N-(2-methoxyethyl)-N-methyl-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-(2-methoxyethyl)-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: 16.35353
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5002788
• LogD (pH = 7.4): 1.500279
• Log P: 1.500279
• 摩尔折射率: 107.3056 cm^3
• 极化性: 41.023197 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6