N-[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 656291
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: N1(c2nc(ncc2CC)C)C[C@H](NS(=O)(=O)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1nc(C)ncc1CC
• InChI: InChI=1S/C15H26N4O2S/c1-5-7-13-9-19(10-14(13)18-22(4,20)21)15-12(6-2)8-16-11(3)17-15/h8,13-14,18H,5-7,9-10H2,1-4H3/t13-,14-/m0/s1
• InChIKey: PMCNHZIMKWQRJG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(5-ethyl-2-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.5016365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6380154
• LogD (pH = 7.4): 2.2732496
• Log P: 2.2929022
• 摩尔折射率: 88.9106 cm^3
• 极化性: 34.383877 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.04
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5