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

• ChemBase编号: 848623
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ncccc1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)Cc1ccccn1
• InChI: InChI=1S/C17H24N4O3S/c1-3-18-17(24)14-8-13(10-21(14)16(23)11-25-2)20-15(22)9-12-6-4-5-7-19-12/h4-7,13-14H,3,8-11H2,1-2H3,(H,18,24)(H,20,22)/t13-,14-/m0/s1
• InChIKey: ABXWJAAXSGTCTR-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5605472
• LogD (pH = 7.4): -0.5336529
• Log P: -0.5332982
• 摩尔折射率: 96.1901 cm^3
• 极化性: 37.527843 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: -1.06
• LOG S: -0.96
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7