2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 716786
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: N1(c2c(C(=O)N)ccc(n2)C(F)(F)F)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: NC(=O)c1ccc(nc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)12-4-1-7(13(19)22)14(20-12)21-5-8-9(6-21)11-3-2-10(8)23-11/h1,4,8-11H,2-3,5-6H2,(H2,19,22)/t8-,9+,10+,11-
• InChIKey: IERWZCNPPYSBFO-CKIJPRSSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.562908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6049066
• LogD (pH = 7.4): 1.6049482
• Log P: 1.6049484
• 摩尔折射率: 76.8386 cm^3
• 极化性: 27.938501 Å^3
• 极化表面积: 68.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.19
• 极化表面积: 68.45 Å^2