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

• ChemBase编号: 636850
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-2-27-16-3-4-17-14(10-16)9-15(20(25)21-17)11-22-12-18(19(24)13-22)23-5-7-26-8-6-23/h3-4,9-10,18-19,24H,2,5-8,11-13H2,1H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: PJPZPINFNKIBDB-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.21282333
• Log P: 0.67785615
• 摩尔折射率: 105.1069 cm^3
• 极化性: 40.000824 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.819807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.992071

Provided by Chembridge

• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2