N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase编号: 731927
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1nc(nc(c1)O)C)CCC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)CCC)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-6-13-9-20(10-14-8-16(21)18-12(3)17-14)11-15(13)19-24(22,23)7-5-2/h8,13,15,19H,4-7,9-11H2,1-3H3,(H,17,18,21)/t13-,15-/m0/s1
• InChIKey: OFFLQBYTSNQHQE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]propane-1-sulfonamide
• 别名: N-{(3R*,4S*)-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-4-propyl-3-pyrrolidinyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.484018
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2537789
• LogD (pH = 7.4): 1.9180982
• Log P: 1.939087
• 摩尔折射率: 94.2376 cm^3
• 极化性: 37.306545 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -2.36
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7