N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 787754
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(c2nc(ncc2C)C)C[C@@H]([C@H](C1)CCC)NC(=O)CSC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CSC)c1nc(C)ncc1C
• InChI: InChI=1S/C16H26N4OS/c1-5-6-13-8-20(9-14(13)19-15(21)10-22-4)16-11(2)7-17-12(3)18-16/h7,13-14H,5-6,8-10H2,1-4H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: KIFFMTDKVUNBQB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(3R*,4S*)-1-(2,5-dimethyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-2-(methylthio)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.285088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1144145
• LogD (pH = 7.4): 2.7744222
• Log P: 2.7956326
• 摩尔折射率: 93.1888 cm^3
• 极化性: 35.16559 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.79
• 极化表面积: 58.12 Å^2