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

• ChemBase编号: 473687
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: N1(C(=O)Nc2ccc(OC(F)F)cc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)F
• InChI: InChI=1S/C17H20F2N2O2/c18-16(19)23-13-5-3-12(4-6-13)20-17(22)21-8-14-10-1-2-11(7-10)15(14)9-21/h3-6,10-11,14-16H,1-2,7-9H2,(H,20,22)/t10-,11+,14-,15+
• InChIKey: XJVJIOLALPCERS-HGSJOUDDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3207479
• LogD (pH = 7.4): 3.3207479
• Log P: 3.3207479
• 摩尔折射率: 82.4412 cm^3
• 极化性: 30.906256 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3