(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 328644
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(s1)COC
• InChI: InChI=1S/C15H21NO4S/c1-3-4-10-7-16(8-12(10)15(18)19)14(17)13-6-5-11(21-13)9-20-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
• InChIKey: HHCRBZBNCZAYAK-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.355824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0584102
• LogD (pH = 7.4): -0.6907626
• Log P: 2.2308953
• 摩尔折射率: 80.4714 cm^3
• 极化性: 30.80777 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.88
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6