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

• ChemBase编号: 506224
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C21H26N2O4/c1-13-4-5-15(10-14(13)2)11-23-12-21-7-6-16(27-21)17(18(21)20(23)26)19(25)22(3)8-9-24/h4-7,10,16-18,24H,8-9,11-12H2,1-3H3/t16-,17?,18?,21-/m0/s1
• InChIKey: YJZSTVBOUYETTG-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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: 15.507966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85715234
• LogD (pH = 7.4): 0.8571524
• Log P: 0.8571524
• 摩尔折射率: 102.5544 cm^3
• 极化性: 39.114773 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.8
• LOG S: -2.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5