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

• ChemBase编号: 316684
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: C12C(C(=O)N(Cc3cocc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)N(Cc1cocc1)C
• InChI: InChI=1S/C24H26N2O4/c1-15-4-5-17(10-16(15)2)12-26-14-24-8-6-19(30-24)20(21(24)23(26)28)22(27)25(3)11-18-7-9-29-13-18/h4-10,13,19-21H,11-12,14H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: ICYWYEJURZRFOT-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-N-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-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-(3-furylmethyl)-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: 16.350187
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.411973
• LogD (pH = 7.4): 2.411973
• Log P: 2.411973
• 摩尔折射率: 113.3881 cm^3
• 极化性: 43.101925 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 3.06
• LOG S: -3.62
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5