N-[(3S,4R)-1-(1,1-dioxo-1λ6-thiane-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 698862
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: N1(C(=O)C2CCS(=O)(=O)CC2)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c1-11-3-4-16(24-11)14-9-19(10-15(14)18-12(2)20)17(21)13-5-7-25(22,23)8-6-13/h3-4,13-15H,5-10H2,1-2H3,(H,18,20)/t14-,15-/m1/s1
• InChIKey: OHQAQTALIUNNRW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.918794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3349017
• LogD (pH = 7.4): -1.3349013
• Log P: -1.3349013
• 摩尔折射率: 92.1699 cm^3
• 极化性: 36.301113 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.91
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3