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

• ChemBase编号: 649787
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H28FN3O2/c1-14-18(17-4-3-5-19(22)21(17)23-14)10-20(26)25-12-15-6-7-16(13-25)24(11-15)8-9-27-2/h3-5,15-16,23H,6-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: ZAYCVXVCBVYRKG-HZPDHXFCSA-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7620241
• LogD (pH = 7.4): 0.9983892
• Log P: 2.062659
• 摩尔折射率: 104.3488 cm^3
• 极化性: 41.01315 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.9
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5