(2S,4S)-N-ethyl-4-[2-(propylsulfanyl)acetamido]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 856458
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1cc[nH]c1)C(=O)NCC
• InChI: InChI=1S/C17H26N4O3S/c1-3-7-25-11-15(22)20-13-8-14(16(23)19-4-2)21(10-13)17(24)12-5-6-18-9-12/h5-6,9,13-14,18H,3-4,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t13-,14-/m0/s1
• InChIKey: AZGOKSWVSFTHPO-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(propylsulfanyl)acetamido]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(propylsulfanyl)acetamido]-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(propylthio)acetyl]amino}-1-(1H-pyrrol-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.504377
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.17379501
• LogD (pH = 7.4): 0.173795
• Log P: 0.17379503
• 摩尔折射率: 98.7482 cm^3
• 极化性: 37.77077 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -1.36
• LOG S: -2.02
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 8