(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 558672
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1ccccn1
• InChI: InChI=1S/C21H21F2N3O/c22-16-5-3-4-14(18(16)23)15-12-26(21(27)17-6-1-2-9-24-17)19-13-7-10-25(11-8-13)20(15)19/h1-6,9,13,15,19-20H,7-8,10-12H2/t15-,19+,20+/m0/s1
• InChIKey: HCUCTDLCDVYPHN-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(pyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(pyridin-2-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2207234
• LogD (pH = 7.4): 2.5354078
• Log P: 2.6617985
• 摩尔折射率: 97.882 cm^3
• 极化性: 37.126995 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2