(2S,4S)-4-amino-1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 710154
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1c(sc(c1C)C)n1cccc1
• InChI: InChI=1S/C19H26N4O2S/c1-11(2)21-17(24)15-9-14(20)10-23(15)18(25)16-12(3)13(4)26-19(16)22-7-5-6-8-22/h5-8,11,14-15H,9-10,20H2,1-4H3,(H,21,24)/t14-,15-/m0/s1
• InChIKey: SKUORXVXJSTGKX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.570987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5698898
• LogD (pH = 7.4): 0.6321734
• Log P: 2.369751
• 摩尔折射率: 113.278 cm^3
• 极化性: 39.414455 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.81
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4