3-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-ol

• ChemBase编号: 782482
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCO)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: OCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H24F2N2O/c19-14-8-13(9-15(20)10-14)16-11-22(4-1-7-23)17-12-2-5-21(6-3-12)18(16)17/h8-10,12,16-18,23H,1-7,11H2/t16-,17+,18+/m0/s1
• InChIKey: VDFWMYUYABSPPP-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-ol
• IUPAC传统名: 3-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-ol
• 别名: 3-[(3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4004946
• LogD (pH = 7.4): 0.2826538
• Log P: 1.7824094
• 摩尔折射率: 86.6269 cm^3
• 极化性: 33.1722 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.78
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4