(2S,4S)-N,N-diethyl-4-[2-(methylsulfanyl)acetamido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 698622
• 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)N(CC)CC)C[C@@H](C1)NC(=O)CSC)Cc1cnccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1cccnc1
• InChI: InChI=1S/C18H28N4O2S/c1-4-21(5-2)18(24)16-9-15(20-17(23)13-25-3)12-22(16)11-14-7-6-8-19-10-14/h6-8,10,15-16H,4-5,9,11-13H2,1-3H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: MMDNJQJEJFNICN-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.556554
• LogD (pH = 7.4): 0.28983852
• Log P: 0.32457447
• 摩尔折射率: 101.8269 cm^3
• 极化性: 39.648228 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8