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

• ChemBase编号: 629171
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C21H26N2O3/c1-5-22(4)19(24)17-16-8-9-21(26-16)12-23(20(25)18(17)21)11-15-7-6-13(2)14(3)10-15/h6-10,16-18H,5,11-12H2,1-4H3/t16-,17?,18?,21-/m0/s1
• InChIKey: SYXOTMSPNKMRMD-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-ethyl-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-ethyl-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-ethyl-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: 16.356647
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9040623
• LogD (pH = 7.4): 1.9040624
• Log P: 1.9040624
• 摩尔折射率: 101.0107 cm^3
• 极化性: 38.478706 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4