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

• ChemBase编号: 544544
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C17H22FN3/c1-11-15-8-12(18)2-5-16(15)20-17(11)10-21-13-3-4-14(21)9-19-7-6-13/h2,5,8,13-14,19-20H,3-4,6-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: XQMUFOFGYVYXLH-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.81035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.4711232
• LogD (pH = 7.4): -0.35261565
• Log P: 2.638892
• 摩尔折射率: 83.3245 cm^3
• 极化性: 33.28267 Å^3
• 极化表面积: 31.06 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: 2.94
• LOG S: -2.79
• 极化表面积: 31.06 Å^2
• 可自由旋转的化学键: 2