N-[(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 767396
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-5-6-12-8-20(9-14(12)19-25(4,23)24)15(21)7-13-10(2)17-11(3)18-16(13)22/h12,14,19H,5-9H2,1-4H3,(H,17,18,22)/t12-,14-/m1/s1
• InChIKey: AFIRDWZMFYBIGA-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.196808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3132445
• LogD (pH = 7.4): -1.3192539
• Log P: -1.31316
• 摩尔折射率: 94.5875 cm^3
• 极化性: 37.04838 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 5