(3S,4R)-1-[(dimethylcarbamoyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 448789
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N(C)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)CC(=O)N(C)C
• InChI: InChI=1S/C15H19FN2O3/c1-17(2)14(19)9-18-7-12(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: BHWFUBFJLNNYOG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.386952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9814224
• LogD (pH = 7.4): -2.0421681
• Log P: -1.9814509
• 摩尔折射率: 76.0982 cm^3
• 极化性: 29.14315 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: 1.01
• LOG S: -2.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4