(2S,4R)-4-(2-cyanobenzamido)-N-ethyl-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 583318
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(C#N)cccc2)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1ccccc1C#N
• InChI: InChI=1S/C18H22N4O3S/c1-3-20-18(25)15-8-13(10-22(15)16(23)11-26-2)21-17(24)14-7-5-4-6-12(14)9-19/h4-7,13,15H,3,8,10-11H2,1-2H3,(H,20,25)(H,21,24)/t13-,15+/m1/s1
• InChIKey: YXECEMFGOWKEDL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2-cyanobenzamido)-N-ethyl-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2-cyanobenzamido)-N-ethyl-1-[2-(methylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2-cyanobenzoyl)amino]-N-ethyl-1-[(methylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.629142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17445466
• LogD (pH = 7.4): 0.1744545
• Log P: 0.17445472
• 摩尔折射率: 100.3892 cm^3
• 极化性: 38.205288 Å^3
• 极化表面积: 102.3 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.47
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 6