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

• ChemBase编号: 454037
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1C[C@@H]2N([C@H](CC1)CC2)C)c1ccc(cc1)F
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O2/c1-28-20-6-7-21(28)14-29(9-8-20)13-18-10-17-11-23-24(31-15-30-23)12-22(17)27-25(18)16-2-4-19(26)5-3-16/h2-5,10-12,20-21H,6-9,13-15H2,1H3/t20-,21+/m0/s1
• InChIKey: XXMAQQFYIKMHSA-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8207568
• LogD (pH = 7.4): 1.8929267
• Log P: 4.303719
• 摩尔折射率: 117.0664 cm^3
• 极化性: 48.188076 Å^3
• 极化表面积: 37.83 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: 0
• Log P: 3.9
• LOG S: -4.58
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3