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

• ChemBase编号: 348651
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: C12C(C(=O)N(Cc3cocc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C23H24N2O5/c1-24(11-16-7-9-29-13-16)21(26)19-18-6-8-23(30-18)14-25(22(27)20(19)23)12-15-4-3-5-17(10-15)28-2/h3-10,13,18-20H,11-12,14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: VVZSTVBDKVOMQB-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-(furan-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-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)-N-(furan-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-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-(3-methoxybenzyl)-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: 16.350178
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.227459
• LogD (pH = 7.4): 1.227459
• Log P: 1.227459
• 摩尔折射率: 109.7689 cm^3
• 极化性: 42.113895 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.77
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6