N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 477665
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H25N3O4/c1-12-7-8-19(28-12)16-10-24(11-18(16)22-13(2)25)21(27)15-9-14-5-3-4-6-17(14)23-20(15)26/h7-9,16,18H,3-6,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,18-/m1/s1
• InChIKey: VXDYWJPDRYGMDK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.963423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14148378
• LogD (pH = 7.4): 0.14138037
• Log P: 0.1414855
• 摩尔折射率: 104.9645 cm^3
• 极化性: 39.42277 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 0.85
• LOG S: -2.72
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3