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

• ChemBase编号: 529122
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2/c18-13-3-1-11(2-4-13)14-9-20(10-15(21)22)16-12-5-7-19(8-6-12)17(14)16/h1-4,12,14,16-17H,5-10H2,(H,21,22)/t14-,16+,17+/m0/s1
• InChIKey: BDNSXPXBZQKRBP-USXIJHARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5481753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2112583
• LogD (pH = 7.4): -0.9868646
• Log P: -0.9844892
• 摩尔折射率: 81.3374 cm^3
• 极化性: 31.559477 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3