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

• ChemBase编号: 732934
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(CC(=O)N1C[C@H]3CC[C@@H]1CN(C3)C(=O)C)c([nH]2)C
• InChI: InChI=1S/C20H24FN3O2/c1-12-17(18-7-15(21)4-6-19(18)22-12)8-20(26)24-10-14-3-5-16(24)11-23(9-14)13(2)25/h4,6-7,14,16,22H,3,5,8-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: UILDLZWVLIIOOD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 56.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.332983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3365285
• LogD (pH = 7.4): 1.3365289
• Log P: 1.3365289
• 摩尔折射率: 97.5765 cm^3
• 极化性: 38.161854 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2