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

• ChemBase编号: 439845
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c20-15-5-3-13(4-6-15)16-12-22(9-1-2-17(23)24)18-14-7-10-21(11-8-14)19(16)18/h3-6,14,16,18-19H,1-2,7-12H2,(H,23,24)/t16-,18+,19+/m0/s1
• InChIKey: AXCLLHMEDZODFB-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.930218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76334274
• LogD (pH = 7.4): -0.46304834
• Log P: -0.46012133
• 摩尔折射率: 90.7918 cm^3
• 极化性: 35.23127 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5