N-[(3S,4R)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 390878
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)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)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C22H25N3O3/c1-13-4-6-19-16(8-13)9-17(22(27)24-19)10-25-11-18(20(12-25)23-15(3)26)21-7-5-14(2)28-21/h4-9,18,20H,10-12H2,1-3H3,(H,23,26)(H,24,27)/t18-,20-/m1/s1
• InChIKey: UEWQKUIVWHEHFO-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.846425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.808937
• LogD (pH = 7.4): 0.96414524
• Log P: 1.8822614
• 摩尔折射率: 109.9844 cm^3
• 极化性: 41.036243 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4