3-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-6-fluoro-7-(morpholin-4-yl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 578463
• 分子式: C19H23FN4O4
• 平均质量: 390.4087232
• 单一同位素质量: 390.17033346
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c(=O)c2c([nH]c1)cc(c(c2)F)N1CCOCC1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1c[nH]c2c(c1=O)cc(c(c2)N1CCOCC1)F
• InChI: InChI=1S/C19H23FN4O4/c20-13-7-11-15(8-16(13)23-3-5-28-6-4-23)22-9-12(18(11)26)19(27)24-2-1-14(21)17(25)10-24/h7-9,14,17,25H,1-6,10,21H2,(H,22,26)/t14-,17-/m1/s1
• InChIKey: BDTPKCZSOSWSJN-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-6-fluoro-7-(morpholin-4-yl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3R,4R)-4-amino-3-hydroxypiperidine-1-carbonyl]-6-fluoro-7-(morpholin-4-yl)-1H-quinolin-4-one
• 别名: 3-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]carbonyl}-6-fluoro-7-morpholin-4-ylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.086046
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1689317
• LogD (pH = 7.4): -1.9074268
• Log P: -1.2990091
• 摩尔折射率: 102.907 cm^3
• 极化性: 37.992954 Å^3
• 极化表面积: 108.13 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: 3
• Log P: 0.87
• LOG S: -2.79
• 极化表面积: 111.89 Å^2
• 可自由旋转的化学键: 2