methyl 2-{[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]sulfonyl}benzoate

• ChemBase编号: 347612
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)CCC)NC(=O)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)S(=O)(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C17H24N2O5S/c1-4-7-13-10-19(11-15(13)18-12(2)20)25(22,23)16-9-6-5-8-14(16)17(21)24-3/h5-6,8-9,13,15H,4,7,10-11H2,1-3H3,(H,18,20)/t13-,15-/m1/s1
• InChIKey: MFIXAPVYVCGHLG-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-ylsulfonyl]benzoate
• 别名: methyl 2-{[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]sulfonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.843791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3686311
• LogD (pH = 7.4): 1.3686312
• Log P: 1.3686312
• 摩尔折射率: 93.6132 cm^3
• 极化性: 37.14608 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6