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

• ChemBase编号: 691114
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1ncccc1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)Cc1ccccn1
• InChI: InChI=1S/C18H28N4O2S/c1-3-19-18(24)16-11-15(13-22(16)9-6-10-25-2)21-17(23)12-14-7-4-5-8-20-14/h4-5,7-8,15-16H,3,6,9-13H2,1-2H3,(H,19,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: LFCHAZSRQGPGJR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0719185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2525108
• LogD (pH = 7.4): 0.3475049
• Log P: 0.63446915
• 摩尔折射率: 101.276 cm^3
• 极化性: 39.646816 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.45
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9