(3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 618660
• 分子式: C17H20FNO3S
• 平均质量: 337.4090032
• 单一同位素质量: 337.11479273
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSCC1CC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H20FNO3S/c18-13-3-1-2-12(6-13)14-7-19(8-15(14)17(21)22)16(20)10-23-9-11-4-5-11/h1-3,6,11,14-15H,4-5,7-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: SAQKAXQORBJSIX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(cyclopropylmethyl)thio]acetyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1181345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73691845
• LogD (pH = 7.4): -0.9540859
• Log P: 2.1333659
• 摩尔折射率: 87.1406 cm^3
• 极化性: 33.628193 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.06
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6