(2S,4S)-N-ethyl-4-(5-ethylthiophene-2-amido)-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 581349
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)CC)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccc(s1)CC
• InChI: InChI=1S/C19H29N3O3S/c1-3-15-5-6-17(26-15)19(24)21-13-11-16(18(23)20-4-2)22(12-13)14-7-9-25-10-8-14/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,20,23)(H,21,24)/t13-,16-/m0/s1
• InChIKey: NWQMRXKYGSVZIS-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22577854
• LogD (pH = 7.4): 1.2431716
• Log P: 1.4423865
• 摩尔折射率: 102.8619 cm^3
• 极化性: 39.539898 Å^3
• 极化表面积: 70.67 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: 2.64
• LOG S: -4.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6