(2R,3R,6R)-3-(3,5-difluorophenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 831696
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H23F2N3O/c1-13-2-5-25-11-18(13)22(28)27-12-19(15-8-16(23)10-17(24)9-15)21-20(27)14-3-6-26(21)7-4-14/h2,5,8-11,14,19-21H,3-4,6-7,12H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: LKKHEQHEGIBKHR-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.88228 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2572904
• LogD (pH = 7.4): 2.6452076
• Log P: 2.7893696
• 摩尔折射率: 103.2952 cm^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.04