2-[(3R,4S)-3-(5-ethylthiophene-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 456279
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)O)C(C)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)O
• InChI: InChI=1S/C16H24N2O3S/c1-4-12-5-11(9-22-12)16(21)17-14-7-18(8-15(19)20)6-13(14)10(2)3/h5,9-10,13-14H,4,6-8H2,1-3H3,(H,17,21)(H,19,20)/t13-,14+/m1/s1
• InChIKey: YRCAZCIPMLOVAN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(5-ethylthiophene-3-amido)-4-(propan-2-yl)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3R,4S)-3-(5-ethylthiophene-3-amido)-4-isopropylpyrrolidin-1-yl]acetic acid
• 别名: ((3R*,4S*)-3-{[(5-ethyl-3-thienyl)carbonyl]amino}-4-isopropyl-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.8670045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15174668
• LogD (pH = 7.4): -0.15789984
• Log P: -0.15186273
• 摩尔折射率: 86.9555 cm^3
• 极化性: 33.354156 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.77
• LOG S: -6.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6