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

• ChemBase编号: 627724
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1oc(cc1)C)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)C
• InChI: InChI=1S/C24H26N2O4/c1-14-5-7-17(11-15(14)2)26-13-24-10-9-19(30-24)20(21(24)23(26)28)22(27)25(4)12-18-8-6-16(3)29-18/h5-11,19-21H,12-13H2,1-4H3/t19-,20?,21?,24-/m0/s1
• InChIKey: XSPYVEPFCXAUHY-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(5-methylfuran-2-yl)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)-N-methyl-N-[(5-methylfuran-2-yl)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-dimethylphenyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108199
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.465021
• LogD (pH = 7.4): 2.46502
• Log P: 2.465021
• 摩尔折射率: 113.5803 cm^3
• 极化性: 43.0181 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.84
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4