methyl (2S,4S)-1-methyl-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 834522
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCCc1sccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCCc1cccs1
• InChI: InChI=1S/C15H22N2O3S/c1-17-10-11(9-13(17)15(19)20-2)16-14(18)7-3-5-12-6-4-8-21-12/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,16,18)/t11-,13-/m0/s1
• InChIKey: XNWYTYAOWCVUPF-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[4-(thiophen-2-yl)butanamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[4-(2-thienyl)butanoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.505904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0303043
• LogD (pH = 7.4): 1.6163083
• Log P: 1.6324263
• 摩尔折射率: 81.5151 cm^3
• 极化性: 32.042656 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.62
• LOG S: -2.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7