(1R,2R,6S,7S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 561931
• 分子式: C16H16F4N2O2
• 平均质量: 344.3040528
• 单一同位素质量: 344.11479064
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)cc(c2)F)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Fc1cc(NC(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F4N2O2/c17-9-3-8(16(18,19)20)4-10(5-9)21-15(23)22-6-11-12(7-22)14-2-1-13(11)24-14/h3-5,11-14H,1-2,6-7H2,(H,21,23)/t11-,12+,13+,14-
• InChIKey: PVOUTSZKMXZEMZ-LVEBTZEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.673001
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3778477
• LogD (pH = 7.4): 2.3778455
• Log P: 2.3778477
• 摩尔折射率: 79.0965 cm^3
• 极化性: 28.762333 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2