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

• ChemBase编号: 527074
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H24N2O4/c1-12-5-7-16-14(3)21(28-20(16)9-12)22(26)24-10-17(18(11-24)23-15(4)25)19-8-6-13(2)27-19/h5-9,17-18H,10-11H2,1-4H3,(H,23,25)/t17-,18-/m1/s1
• InChIKey: LEARGOPAUKYXIN-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3253772
• LogD (pH = 7.4): 2.3253775
• Log P: 2.3253775
• 摩尔折射率: 105.5362 cm^3
• 极化性: 40.827316 Å^3
• 极化表面积: 75.69 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.8
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 3