N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxamide

• ChemBase编号: 825183
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1c(NC(=O)C(C)C)sc(c1C)C
• InChI: InChI=1S/C17H27N3O3S/c1-9(2)15(22)19-17-14(10(3)11(4)24-17)16(23)18-12-6-13(8-21)20(5)7-12/h9,12-13,21H,6-8H2,1-5H3,(H,18,23)(H,19,22)/t12-,13+/m1/s1
• InChIKey: DDAOTYNZYPKHGK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,5-dimethyl-2-(2-methylpropanamido)thiophene-3-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(isobutyrylamino)-4,5-dimethylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.420176
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4444356
• LogD (pH = 7.4): 2.1479654
• Log P: 2.6210263
• 摩尔折射率: 97.0089 cm^3
• 极化性: 36.430824 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.09
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5