N-[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 411996
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(CCN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H24N2O4S/c1-14-8-9-19(25-14)17-12-21(13-18(17)20-15(2)22)10-11-26(23,24)16-6-4-3-5-7-16/h3-9,17-18H,10-13H2,1-2H3,(H,20,22)/t17-,18-/m1/s1
• InChIKey: WIWIYNFSORTOMU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[2-(phenylsulfonyl)ethyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Log P: 0.93255997
• 摩尔折射率: 99.3895 cm^3
• 极化性: 39.445606 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.785688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26092082
• LogD (pH = 7.4): 0.9127907

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.31
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1