(2S,4R)-1-cyclobutanecarbonyl-N-ethyl-4-(5-ethylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 699827
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)C2CCC2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2sc(cc2)CC)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1ccc(s1)CC
• InChI: InChI=1S/C19H27N3O3S/c1-3-14-8-9-16(26-14)18(24)21-13-10-15(17(23)20-4-2)22(11-13)19(25)12-6-5-7-12/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,20,23)(H,21,24)/t13-,15+/m1/s1
• InChIKey: YSQOAAXDCBFAST-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-cyclobutanecarbonyl-N-ethyl-4-(5-ethylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-cyclobutanecarbonyl-N-ethyl-4-(5-ethylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclobutylcarbonyl)-N-ethyl-4-{[(5-ethyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.480457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9324595
• LogD (pH = 7.4): 1.9324596
• Log P: 1.9324596
• 摩尔折射率: 100.6578 cm^3
• 极化性: 38.550995 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: 1.73
• LOG S: -3.43
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6