(1S,5R)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 685985
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H27FN4/c1-26-22(11-18-10-19(24)6-8-23(18)26)16-28-13-17-5-7-21(28)15-27(12-17)14-20-4-2-3-9-25-20/h2-4,6,8-11,17,21H,5,7,12-16H2,1H3/t17-,21+/m0/s1
• InChIKey: FFQKBJZXSXCDRA-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-fluoro-1-methylindol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75212544
• LogD (pH = 7.4): 2.6531725
• Log P: 3.305262
• 摩尔折射率: 110.4828 cm^3
• 极化性: 43.82399 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.82
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4