N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 705359
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)c2cc3c(OCCO3)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)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N2O5/c1-12-3-5-17(27-12)15-10-22(11-16(15)21-13(2)23)20(24)14-4-6-18-19(9-14)26-8-7-25-18/h3-6,9,15-16H,7-8,10-11H2,1-2H3,(H,21,23)/t15-,16-/m1/s1
• InChIKey: WXWNOALJFLTGNU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.687546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73254246
• LogD (pH = 7.4): 0.7325426
• Log P: 0.73254263
• 摩尔折射率: 97.6926 cm^3
• 极化性: 37.283394 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: 2.06
• LOG S: -3.66
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3