N-[(3R,4S)-1-(furan-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 408655
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: N1(C(=O)c2cocc2)C[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)c1ccoc1
• InChI: InChI=1S/C13H20N2O4S/c1-3-4-10-7-15(8-12(10)14-20(2,17)18)13(16)11-5-6-19-9-11/h5-6,9-10,12,14H,3-4,7-8H2,1-2H3/t10-,12-/m0/s1
• InChIKey: JHONBROQPHEGHG-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(furan-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(furan-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(3-furoyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24504453
• LogD (pH = 7.4): 0.24476497
• Log P: 0.24504812
• 摩尔折射率: 74.6228 cm^3
• 极化性: 29.443884 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.01
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4