1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-hydroxypropan-1-one

• ChemBase编号: 475325
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O2/c19-14-3-1-12(2-4-14)15-11-21(16(23)7-10-22)17-13-5-8-20(9-6-13)18(15)17/h1-4,13,15,17-18,22H,5-11H2/t15-,17+,18+/m0/s1
• InChIKey: XRPWDWVOBOJXDF-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6846123
• LogD (pH = 7.4): 0.089045525
• Log P: 0.91650885
• 摩尔折射率: 85.9256 cm^3
• 极化性: 33.267036 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3