(2R)-1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 464858
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCC[C@@H]1C(=O)N)c(=O)[nH]2
• InChI: InChI=1S/C18H23N3O5/c1-24-14-8-12-11(15(25-2)16(14)26-3)7-10(18(23)20-12)9-21-6-4-5-13(21)17(19)22/h7-8,13H,4-6,9H2,1-3H3,(H2,19,22)(H,20,23)/t13-/m1/s1
• InChIKey: IQVCIRWVZGZOEB-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-[(5,6,7-trimethoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-D-prolinamide

理论计算性质

JChem

• Acid pKa: 13.359079
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1458993
• LogD (pH = 7.4): 0.12479826
• Log P: 0.23644885
• 摩尔折射率: 97.7205 cm^3
• 极化性: 36.815956 Å^3
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.57
• 极化表面积: 106.88 Å^2
• 可自由旋转的化学键: 6