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

• ChemBase编号: 431875
• 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(Cc1cocc1)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1cocc1)C
• InChI: InChI=1S/C24H26N2O4/c1-15(2)17-4-6-18(7-5-17)26-14-24-10-8-19(30-24)20(21(24)23(26)28)22(27)25(3)12-16-9-11-29-13-16/h4-11,13,15,19-21H,12,14H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: RFTZUOMKMNXAQY-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-(furan-3-ylmethyl)-N-methyl-4-oxo-3-[4-(propan-2-yl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-(furan-3-ylmethyl)-3-(4-isopropylphenyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-(3-furylmethyl)-2-(4-isopropylphenyl)-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: 13.108088
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5636246
• LogD (pH = 7.4): 2.563624
• Log P: 2.5636249
• 摩尔折射率: 112.6615 cm^3
• 极化性: 43.16654 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: 3.32
• LOG S: -3.68
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5