N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 687360
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: C(=O)(NC(C(=O)N[C@@H]1C[C@H](N(C1)C)CO)(C)C)c1sccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C15H23N3O3S/c1-15(2,17-13(20)12-5-4-6-22-12)14(21)16-10-7-11(9-19)18(3)8-10/h4-6,10-11,19H,7-9H2,1-3H3,(H,16,21)(H,17,20)/t10-,11+/m1/s1
• InChIKey: XBQUFDSWJGBTDW-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.170015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1010725
• LogD (pH = 7.4): -0.36630312
• Log P: 0.19320188
• 摩尔折射率: 85.4819 cm^3
• 极化性: 32.934067 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: 0.51
• LOG S: -2.0
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5