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

• ChemBase编号: 762113
• 分子式: C16H20N2O4S2
• 平均质量: 368.471
• 单一同位素质量: 368.08644913
• SMILES: S(=O)(=O)(N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)c1c(ccs1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C16H20N2O4S2/c1-10-6-7-23-16(10)24(20,21)18-8-13(14(9-18)17-12(3)19)15-5-4-11(2)22-15/h4-7,13-14H,8-9H2,1-3H3,(H,17,19)/t13-,14-/m1/s1
• InChIKey: MUYRRIUGXSKROM-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[(3-methylthiophen-2-yl)sulfonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(3-methylthiophen-2-ylsulfonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(3-methyl-2-thienyl)sulfonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.523801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4346598
• LogD (pH = 7.4): 1.4346598
• Log P: 1.4346598
• 摩尔折射率: 91.1216 cm^3
• 极化性: 35.9025 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3