3-{1-[1-(4-fluorophenyl)cyclopropyl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid

• ChemBase编号: 507198
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: C1(C(=O)N(Cc2cnccc2)CCC(=O)O)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCN(C(=O)C1(CC1)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C19H19FN2O3/c20-16-5-3-15(4-6-16)19(8-9-19)18(25)22(11-7-17(23)24)13-14-2-1-10-21-12-14/h1-6,10,12H,7-9,11,13H2,(H,23,24)
• InChIKey: ULYSCYXQUPZYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-fluorophenyl)cyclopropyl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• IUPAC传统名: 3-{1-[1-(4-fluorophenyl)cyclopropyl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• 别名: N-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 3.895474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7782111
• LogD (pH = 7.4): -0.8417377
• Log P: 1.375069
• 摩尔折射率: 89.7106 cm^3
• 极化性: 34.440964 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.59
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7