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

• ChemBase编号: 494079
• 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)c1c(c(F)ccc1)F
• Canonical SMILES: OCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O/c19-15-4-1-3-13(16(15)20)14-11-22(7-2-10-23)17-12-5-8-21(9-6-12)18(14)17/h1,3-4,12,14,17-18,23H,2,5-11H2/t14-,17+,18+/m0/s1
• InChIKey: INRNMBALVDXQRZ-BMGDILEWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.32

JChem

• 摩尔折射率: 86.6269 cm^3
• 极化性: 33.171368 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
• Acid pKa: 15.933355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.390862
• LogD (pH = 7.4): 0.2967766
• Log P: 1.7824094