N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 648157
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@H](C1)NC(=O)CSC)C(C)C
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1cnc(c(n1)C)C
• InChI: InChI=1S/C16H26N4OS/c1-10(2)13-7-20(8-14(13)19-16(21)9-22-5)15-6-17-11(3)12(4)18-15/h6,10,13-14H,7-9H2,1-5H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: PPIROKPKDJWCQU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-isopropylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(3R*,4S*)-1-(5,6-dimethyl-2-pyrazinyl)-4-isopropyl-3-pyrrolidinyl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.291691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2971855
• LogD (pH = 7.4): 1.2976869
• Log P: 1.2976933
• 摩尔折射率: 91.6757 cm^3
• 极化性: 35.166428 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5