(1R,2R,6S,7S)-N-(1,3-dihydro-2-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 576832
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)Nc2cc3c(cc2)COC3)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C17H20N2O3/c20-17(18-12-2-1-10-8-21-9-11(10)5-12)19-6-13-14(7-19)16-4-3-15(13)22-16/h1-2,5,13-16H,3-4,6-9H2,(H,18,20)/t13-,14+,15+,16-
• InChIKey: UQRIUMNFIZCREI-SYMSYNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-(1,3-dihydro-2-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-(1,3-dihydro-2-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(1,3-dihydro-2-benzofuran-5-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.291962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9843013
• LogD (pH = 7.4): 0.9843008
• Log P: 0.9843013
• 摩尔折射率: 83.0281 cm^3
• 极化性: 31.393856 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.79
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 1