(1R,2R,6S,7S)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 439099
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)Nc2ccc(OCc3occc3)cc2)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)Nc1ccc(cc1)OCc1ccco1
• InChI: InChI=1S/C20H22N2O4/c23-20(22-10-16-17(11-22)19-8-7-18(16)26-19)21-13-3-5-14(6-4-13)25-12-15-2-1-9-24-15/h1-6,9,16-19H,7-8,10-12H2,(H,21,23)/t16-,17+,18+,19-
• InChIKey: LGKQLEYDNNBRHQ-SEXKYXSUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-[4-(furan-2-ylmethoxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-[4-(2-furylmethoxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.010018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9843458
• LogD (pH = 7.4): 1.9843457
• Log P: 1.9843458
• 摩尔折射率: 96.3731 cm^3
• 极化性: 36.73883 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4