(3S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 835782
• 分子式: C13H16ClNO2S
• 平均质量: 285.78964
• 单一同位素质量: 285.05902744
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1sc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H16ClNO2S/c14-12-4-3-9(18-12)5-15-6-10(8-1-2-8)11(7-15)13(16)17/h3-4,8,10-11H,1-2,5-7H2,(H,16,17)/t10-,11+/m0/s1
• InChIKey: NLRJUVSLPFIBFD-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-chloro-2-thienyl)methyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.623812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28324732
• LogD (pH = 7.4): 0.27880773
• Log P: 0.28624403
• 摩尔折射率: 70.9012 cm^3
• 极化性: 28.118773 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4