6-fluoro-4-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 521521
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCOCC3)CC2)O)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C19H22FN3O4/c20-12-1-2-15-13(9-12)14(10-18(25)21-15)19(26)23-4-3-16(17(24)11-23)22-5-7-27-8-6-22/h1-2,9-10,16-17,24H,3-8,11H2,(H,21,25)/t16-,17-/m1/s1
• InChIKey: ODEMXVDNDOQRSN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.47223
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5413646
• LogD (pH = 7.4): -0.16262841
• Log P: -0.010648006
• 摩尔折射率: 98.7331 cm^3
• 极化性: 36.901493 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.12
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 2