3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 574015
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C24H26FN3O/c25-21-8-5-17(6-9-21)12-27-13-18-7-10-22(16-27)28(14-18)15-20-11-19-3-1-2-4-23(19)26-24(20)29/h1-6,8-9,11,18,22H,7,10,12-16H2,(H,26,29)/t18-,22+/m0/s1
• InChIKey: IRKXYFKDIVIUJH-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.555631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7496441
• LogD (pH = 7.4): 2.7585762
• Log P: 3.705049
• 摩尔折射率: 115.8383 cm^3
• 极化性: 43.562683 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.12
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4