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

• ChemBase编号: 625256
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)Nc2c(OCc3ccccc3)cccc2)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)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c25-22(24-12-16-17(13-24)20-11-10-19(16)27-20)23-18-8-4-5-9-21(18)26-14-15-6-2-1-3-7-15/h1-9,16-17,19-20H,10-14H2,(H,23,25)/t16-,17+,19+,20-
• InChIKey: ZZKMPOVJBBBXAO-KJWXAFIESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.866469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.924099
• LogD (pH = 7.4): 2.9240851
• Log P: 2.9240992
• 摩尔折射率: 103.9822 cm^3
• 极化性: 39.84793 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4