6-ethoxy-3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 629974
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C19H26N2O4/c1-4-24-15-5-6-16-13(8-15)7-14(19(23)20-16)9-21-10-17(22)18(11-21)25-12(2)3/h5-8,12,17-18,22H,4,9-11H2,1-3H3,(H,20,23)/t17-,18-/m0/s1
• InChIKey: VRSFTHDARLUYHF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.605208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7925712
• LogD (pH = 7.4): 0.96189344
• Log P: 1.6041195
• 摩尔折射率: 98.2242 cm^3
• 极化性: 37.357506 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.32
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 6