(2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 391950
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)COC
• InChI: InChI=1S/C16H25N3O3S/c1-4-17-16(21)13-7-12(18-15(20)10-22-3)8-19(13)9-14-11(2)5-6-23-14/h5-6,12-13H,4,7-10H2,1-3H3,(H,17,21)(H,18,20)/t12-,13-/m0/s1
• InChIKey: HLIZDBCMXPCHQV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-methoxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(methoxyacetyl)amino]-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.362036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0379977
• LogD (pH = 7.4): 0.412267
• Log P: 0.60036945
• 摩尔折射率: 90.2428 cm^3
• 极化性: 34.94646 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.86
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7