(2S,4S)-N-ethyl-4-[3-(ethylsulfanyl)propanamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 843615
• 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)CCSCC)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)NC(=O)CCSCC
• InChI: InChI=1S/C18H28N4O2S/c1-3-20-18(24)16-11-15(21-17(23)7-10-25-4-2)13-22(16)12-14-5-8-19-9-6-14/h5-6,8-9,15-16H,3-4,7,10-13H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-/m0/s1
• InChIKey: DYOWAORILYBPEK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[3-(ethylsulfanyl)propanamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[3-(ethylsulfanyl)propanamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[3-(ethylthio)propanoyl]amino}-1-(pyridin-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.029192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5334091
• LogD (pH = 7.4): 0.39786774
• Log P: 0.4416891
• 摩尔折射率: 101.5804 cm^3
• 极化性: 39.64617 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: -0.23
• LOG S: -1.67
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9