3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-fluoro-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 840184
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCOc1ccccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)F
• InChI: InChI=1S/C24H27FN2O3/c1-17-14-26(15-18(2)30-17)16-20-12-19-8-9-21(25)13-23(19)27(24(20)28)10-11-29-22-6-4-3-5-7-22/h3-9,12-13,17-18H,10-11,14-16H2,1-2H3/t17-,18+
• InChIKey: AZLCAUHUPAXJMN-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-fluoro-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-7-fluoro-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-7-fluoro-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1628003
• LogD (pH = 7.4): 3.5364108
• Log P: 3.6861355
• 摩尔折射率: 114.9344 cm^3
• 极化性: 44.138664 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.77
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6