(1S,6R)-9-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 715617
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)n(c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C17H20FN3O/c1-20-15-5-2-12(18)8-11(15)9-16(20)17(22)21-13-3-4-14(21)10-19-7-6-13/h2,5,8-9,13-14,19H,3-4,6-7,10H2,1H3/t13-,14+/m1/s1
• InChIKey: DVALKPNJIAUEAV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(5-fluoro-1-methylindole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2213106
• LogD (pH = 7.4): 0.3761977
• Log P: 1.7057424
• 摩尔折射率: 83.5091 cm^3
• 极化性: 32.73934 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.07
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 1