(2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-(3-methoxy-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 500011
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)NC(=O)CO)c(cc(s1)C)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1sc(cc1OC)C)NC(=O)CO
• InChI: InChI=1S/C16H23N3O5S/c1-4-17-15(22)11-6-10(18-13(21)8-20)7-19(11)16(23)14-12(24-3)5-9(2)25-14/h5,10-11,20H,4,6-8H2,1-3H3,(H,17,22)(H,18,21)/t10-,11+/m1/s1
• InChIKey: ORTOGYVSNUXJIO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-(3-methoxy-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-(3-methoxy-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-(glycoloylamino)-1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: -0.87
• LOG S: -2.46
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 92.299 cm^3
• 极化性: 35.17016 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.418825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.71139324
• LogD (pH = 7.4): -0.7113936
• Log P: -0.71139324