2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 698246
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H24FN3O/c1-12-16(15-4-3-5-17(20)19(15)21-12)8-18(24)23-10-13-6-7-14(11-23)22(2)9-13/h3-5,13-14,21H,6-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: OERCIQCFVACHSJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7980771
• LogD (pH = 7.4): 0.9458384
• Log P: 2.1096346
• 摩尔折射率: 93.3053 cm^3
• 极化性: 36.637215 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.8
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2