4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 585659
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H22FN3O3/c20-12-2-3-13-14(9-17(25)22-15(13)8-12)18(26)23-7-4-16-19(10-23,11-24)5-1-6-21-16/h2-3,8-9,16,21,24H,1,4-7,10-11H2,(H,22,25)/t16-,19-/m1/s1
• InChIKey: AIABJPVZCMECIP-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carbonyl]-7-fluoro-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.985056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.024945
• LogD (pH = 7.4): -2.1285622
• Log P: 0.17703895
• 摩尔折射率: 96.6702 cm^3
• 极化性: 36.1685 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.31
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2