(3S,4R)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 739326
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C15H19FN2O3/c1-17(2)9-14(19)18-7-12(13(8-18)15(20)21)10-3-5-11(16)6-4-10/h3-6,12-13H,7-9H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: YADVVGQEKXDVJM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(N,N-dimethylglycyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0232034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9404935
• LogD (pH = 7.4): -2.1346343
• Log P: -1.940163
• 摩尔折射率: 76.0982 cm^3
• 极化性: 29.143148 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4