(1S,6R)-9-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 652031
• 分子式: C24H22FN3O3
• 平均质量: 419.4481832
• 单一同位素质量: 419.1645198
• SMILES: N1(Cc2c(nc3c(c2)cc2c(c3)OCO2)c2ccc(cc2)F)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CN1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C24H22FN3O3/c25-17-3-1-14(2-4-17)24-16(12-28-18-5-6-19(28)11-26-23(29)9-18)7-15-8-21-22(31-13-30-21)10-20(15)27-24/h1-4,7-8,10,18-19H,5-6,9,11-13H2,(H,26,29)/t18-,19+/m1/s1
• InChIKey: BRGQTNGSKMHTKL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.054808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06801025
• LogD (pH = 7.4): 1.5585903
• Log P: 3.3568444
• 摩尔折射率: 111.6848 cm^3
• 极化性: 46.00158 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.25
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3