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

• ChemBase编号: 760678
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCOC)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: COCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O/c1-24-11-3-8-23-12-15(14-4-2-5-16(20)17(14)21)19-18(23)13-6-9-22(19)10-7-13/h2,4-5,13,15,18-19H,3,6-12H2,1H3/t15-,18+,19+/m0/s1
• InChIKey: RHCQSFCCMSCGNL-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(3-methoxypropyl)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): -0.90983754
• LogD (pH = 7.4): 0.6188974
• Log P: 2.425536
• 摩尔折射率: 91.3781 cm^3
• 极化性: 35.075935 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.71
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5