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

• ChemBase编号: 571094
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-13-4-2-7-18(25-13)22(28)27-12-16(15-5-3-6-17(23)19(15)24)21-20(27)14-8-10-26(21)11-9-14/h2-7,14,16,20-21H,8-12H2,1H3/t16-,20-,21-/m1/s1
• InChIKey: LAZCAYLCGCLMQZ-MAODMQOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3384557
• LogD (pH = 7.4): 2.6631439
• Log P: 2.7931685
• 摩尔折射率: 102.4735 cm^3
• 极化性: 38.88598 Å^3
• 极化表面积: 36.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.18
• 极化表面积: 36.44 Å^2