4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-ol

• ChemBase编号: 852797
• 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)CCCCO)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCCCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O/c20-16-5-3-4-14(17(16)21)15-12-23(8-1-2-11-24)18-13-6-9-22(10-7-13)19(15)18/h3-5,13,15,18-19,24H,1-2,6-12H2/t15-,18-,19-/m1/s1
• InChIKey: TXPVMNBQLTYUQB-ATZDWAIDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-ol
• IUPAC传统名: 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-ol
• 别名: 4-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-1-butanol

理论计算性质

JChem

• Acid pKa: 15.972565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96830344
• LogD (pH = 7.4): 0.6428446
• Log P: 2.299772
• 摩尔折射率: 91.2715 cm^3
• 极化性: 35.00534 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.08
• LOG S: -2.42
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5