(3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 710956
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)F)C(=O)C(N)(C)C
• InChI: InChI=1S/C15H19FN2O3/c1-15(2,17)14(21)18-7-11(12(8-18)13(19)20)9-4-3-5-10(16)6-9/h3-6,11-12H,7-8,17H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: PBGLXVGOVRESSO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-methylalanyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.023398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3523719
• LogD (pH = 7.4): -1.3635976
• Log P: -1.3449907
• 摩尔折射率: 75.2361 cm^3
• 极化性: 29.143137 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.4
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 3