(2S,4R)-4-butanamido-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 664370
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCC)Cc1scc(C#CCO)c1
• Canonical SMILES: CCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1scc(c1)C#CCO
• InChI: InChI=1S/C18H25N3O3S/c1-3-5-17(23)20-14-9-16(18(24)19-2)21(10-14)11-15-8-13(12-25-15)6-4-7-22/h8,12,14,16,22H,3,5,7,9-11H2,1-2H3,(H,19,24)(H,20,23)/t14-,16+/m1/s1
• InChIKey: DIHCOLVLQNNORS-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-butanamido-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-butanamido-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(butyrylamino)-1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.031209
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3175386
• LogD (pH = 7.4): 0.7001202
• Log P: 0.7558604
• 摩尔折射率: 95.6753 cm^3
• 极化性: 37.52424 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.14
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8