(2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 724427
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1(C(=O)Cc2cnccc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cccnc1)NC(=O)CSC
• InChI: InChI=1S/C17H24N4O3S/c1-3-19-17(24)14-8-13(20-15(22)11-25-2)10-21(14)16(23)7-12-5-4-6-18-9-12/h4-6,9,13-14H,3,7-8,10-11H2,1-2H3,(H,19,24)(H,20,22)/t13-,14-/m0/s1
• InChIKey: IYXKGGJMTAOSKB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(methylsulfanyl)acetamido]-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(methylthio)acetyl]amino}-1-(pyridin-3-ylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.852991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0001822
• LogD (pH = 7.4): -0.92029536
• Log P: -0.9191485
• 摩尔折射率: 96.5621 cm^3
• 极化性: 37.52717 Å^3
• 极化表面积: 91.4 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: -1.03
• LOG S: -0.99
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7