methyl (2S)-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 506624
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(N1[C@H](C(=O)OC)CCC1)c1c(NCc2sccc2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccccc1NCc1cccs1
• InChI: InChI=1S/C18H20N2O3S/c1-23-18(22)16-9-4-10-20(16)17(21)14-7-2-3-8-15(14)19-12-13-6-5-11-24-13/h2-3,5-8,11,16,19H,4,9-10,12H2,1H3/t16-/m0/s1
• InChIKey: JGATVHPLHAGWFC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[(thiophen-2-ylmethyl)amino]benzoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S)-1-{2-[(2-thienylmethyl)amino]benzoyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.64371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2729437
• LogD (pH = 7.4): 3.2730012
• Log P: 3.273002
• 摩尔折射率: 94.7661 cm^3
• 极化性: 35.499485 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6