8-fluoro-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 333937
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C20H22FN3O3/c1-2-8-24-13-7-6-12(19(24)26)10-23(11-13)20(27)15-9-22-17-14(18(15)25)4-3-5-16(17)21/h3-5,9,12-13H,2,6-8,10-11H2,1H3,(H,22,25)/t12-,13+/m0/s1
• InChIKey: JCCOWFAAXCKHHQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.0622597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9460834
• LogD (pH = 7.4): 1.5000114
• Log P: 1.9572846
• 摩尔折射率: 99.7423 cm^3
• 极化性: 37.014805 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.09
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3