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

• ChemBase编号: 579746
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CC(=O)O)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C17H20F2N2O2/c18-13-3-1-2-11(15(13)19)12-8-21(9-14(22)23)16-10-4-6-20(7-5-10)17(12)16/h1-3,10,12,16-17H,4-9H2,(H,22,23)/t12-,16+,17+/m0/s1
• InChIKey: OBHDCEWSLVGNSI-JCURWCKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4006689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87641513
• LogD (pH = 7.4): -0.84195155
• Log P: -0.84164244
• 摩尔折射率: 81.5538 cm^3
• 极化性: 31.290913 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: 2.05
• LOG S: -5.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3