1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 443046
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Fc1ccc2c(c1)c(CC(=O)N1[C@H]3CCNC[C@@H]1CC3)c([nH]2)C
• InChI: InChI=1S/C18H22FN3O/c1-11-15(16-8-12(19)2-5-17(16)21-11)9-18(23)22-13-3-4-14(22)10-20-7-6-13/h2,5,8,13-14,20-21H,3-4,6-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: QQRDWAAVSPCJIN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: (1S*,6R*)-9-[(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 16.332981
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.185536
• LogD (pH = 7.4): 0.41174453
• Log P: 1.7417918
• 摩尔折射率: 87.936 cm^3
• 极化性: 34.788708 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 2.27
• LOG S: -3.44
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2