(2S,4S)-N-ethyl-1-(3-methoxypropanoyl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 338618
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-18-16(22)13-9-12(10-20(13)15(21)7-8-24-3)19-17(23)14-6-5-11(2)25-14/h5-6,12-13H,4,7-10H2,1-3H3,(H,18,22)(H,19,23)/t12-,13-/m0/s1
• InChIKey: XNIHCWLJFMDSRZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(3-methoxypropanoyl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(3-methoxypropanoyl)-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-methoxypropanoyl)-4-{[(5-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.501475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32641724
• LogD (pH = 7.4): 0.32641724
• Log P: 0.32641727
• 摩尔折射率: 95.2864 cm^3
• 极化性: 36.33831 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.43
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7