(2S,4R)-1-(2,2-dimethylpropanoyl)-N-ethyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 355368
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)C(C)(C)C)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C(C)(C)C)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C18H27N3O3S/c1-5-19-16(23)14-9-13(10-21(14)17(24)18(2,3)4)20-15(22)8-12-6-7-25-11-12/h6-7,11,13-14H,5,8-10H2,1-4H3,(H,19,23)(H,20,22)/t13-,14+/m1/s1
• InChIKey: ICNMZYRJSHZXLV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,2-dimethylpropanoyl)-N-ethyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,2-dimethylpropanoyl)-N-ethyl-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,2-dimethylpropanoyl)-N-ethyl-4-[(3-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.136377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2649273
• LogD (pH = 7.4): 1.2649276
• Log P: 1.2649276
• 摩尔折射率: 97.047 cm^3
• 极化性: 37.702587 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.55
• LOG S: -2.33
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6