(2S,4R)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 326986
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CSC)Cc1ccncc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccncc1
• InChI: InChI=1S/C16H24N4O2S/c1-3-18-16(22)14-8-13(19-15(21)11-23-2)10-20(14)9-12-4-6-17-7-5-12/h4-7,13-14H,3,8-11H2,1-2H3,(H,18,22)(H,19,21)/t13-,14+/m1/s1
• InChIKey: GSWFFECIYSHEHQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99175566
• LogD (pH = 7.4): -0.27872625
• Log P: -0.25590956
• 摩尔折射率: 92.1816 cm^3
• 极化性: 35.970352 Å^3
• 极化表面积: 74.33 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: -0.98
• LOG S: -0.83
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7