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

• ChemBase编号: 325660
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(c2nc3c(c(c2)C)cccc3)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)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H23N3O2/c1-13-10-21(23-18-7-5-4-6-16(13)18)24-11-17(19(12-24)22-15(3)25)20-9-8-14(2)26-20/h4-10,17,19H,11-12H2,1-3H3,(H,22,25)/t17-,19-/m1/s1
• InChIKey: RSRNEQDYZBENSO-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.241016
• LogD (pH = 7.4): 3.2333992
• Log P: 3.294995
• 摩尔折射率: 101.568 cm^3
• 极化性: 39.59468 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3