N-[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 377446
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H22N2O5/c1-11-4-6-16(24-11)14-8-20(9-15(14)19-12(2)21)18(22)17-7-5-13(25-17)10-23-3/h4-7,14-15H,8-10H2,1-3H3,(H,19,21)/t14-,15-/m1/s1
• InChIKey: MATUANIFNRVSQH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[5-(methoxymethyl)-2-furoyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.543598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.075434536
• LogD (pH = 7.4): 0.075434566
• Log P: 0.075434595
• 摩尔折射率: 90.5707 cm^3
• 极化性: 34.250507 Å^3
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 5