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

• ChemBase编号: 474161
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)C(=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C20H24N2O4/c1-13-7-8-19(26-13)17-11-22(12-18(17)21-14(2)23)20(24)10-15-5-4-6-16(9-15)25-3/h4-9,17-18H,10-12H2,1-3H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: ALZWNWIUNIAIIZ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0419041
• LogD (pH = 7.4): 1.0419042
• Log P: 1.0419042
• 摩尔折射率: 97.2498 cm^3
• 极化性: 37.505077 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5