2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 522205
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: N1(C(=O)COCc2nc3c([nH]2)ccc(c3)F)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H23FN4O2/c1-22-7-12-2-4-14(22)9-23(8-12)18(24)11-25-10-17-20-15-5-3-13(19)6-16(15)21-17/h3,5-6,12,14H,2,4,7-11H2,1H3,(H,20,21)/t12-,14-/m1/s1
• InChIKey: CTHZSYWTHQXUOR-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 5-fluoro-2-({2-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethoxy}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.263274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9723651
• LogD (pH = 7.4): -0.1346483
• Log P: 0.88674766
• 摩尔折射率: 91.6507 cm^3
• 极化性: 36.53097 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4