3-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)propanoic acid

• ChemBase编号: 845755
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)c2c(nccc2)c2ccc(cc2)CCC(=O)O)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H22N2O3/c24-19(25)10-6-14-3-7-16(8-4-14)20-18(2-1-11-22-20)21(26)23-13-15-5-9-17(23)12-15/h1-4,7-8,11,15,17H,5-6,9-10,12-13H2,(H,24,25)/t15-,17+/m0/s1
• InChIKey: JLHIFGRBGUNKTM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)propanoic acid
• IUPAC传统名: 3-(4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)propanoic acid
• 别名: 3-(4-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]pyridin-2-yl}phenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.229098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5450594
• LogD (pH = 7.4): -0.13227803
• Log P: 2.5955312
• 摩尔折射率: 97.9979 cm^3
• 极化性: 38.83811 Å^3
• 极化表面积: 70.5 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: 1.35
• LOG S: -2.91
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5