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

• ChemBase编号: 828567
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@@H](c2oc(cc2)C)[C@H](NC(=O)C)C1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-13-8-9-20(25-13)17-10-23(11-18(17)22-15(3)24)12-21-14(2)16-6-4-5-7-19(16)26-21/h4-9,17-18H,10-12H2,1-3H3,(H,22,24)/t17-,18-/m1/s1
• InChIKey: SKVPXLDFOQLEQZ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6130908
• LogD (pH = 7.4): 1.0722505
• Log P: 2.4553604
• 摩尔折射率: 100.1659 cm^3
• 极化性: 39.58578 Å^3
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.49
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 4