(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 454063
• 分子式: C17H18FN3O3S
• 平均质量: 363.4065232
• 单一同位素质量: 363.10529067
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc(sc1)N)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H18FN3O3S/c18-11-3-1-2-10(6-11)13-7-21(8-14(13)16(23)24)15(22)5-4-12-9-25-17(19)20-12/h1-3,6,9,13-14H,4-5,7-8H2,(H2,19,20)(H,23,24)/t13-,14+/m0/s1
• InChIKey: CWCISNWUSDZGHR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9007995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30890718
• LogD (pH = 7.4): -1.3067966
• Log P: 0.5442672
• 摩尔折射率: 90.9504 cm^3
• 极化性: 34.358704 Å^3
• 极化表面积: 96.52 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: 2
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 5