N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 544919
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[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)c1scc2c1OCCO2
• InChI: InChI=1S/C18H20N2O5S/c1-10-3-4-14(25-10)12-7-20(8-13(12)19-11(2)21)18(22)17-16-15(9-26-17)23-5-6-24-16/h3-4,9,12-13H,5-8H2,1-2H3,(H,19,21)/t12-,13-/m1/s1
• InChIKey: GWKCZRADIIMMHN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.6508255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64542395
• LogD (pH = 7.4): 0.64542395
• Log P: 0.645424
• 摩尔折射率: 94.5825 cm^3
• 极化性: 36.02773 Å^3
• 极化表面积: 81.01 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: 2.13
• LOG S: -3.76
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3