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

• ChemBase编号: 543429
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H27FN4/c1-16-21-10-18(24)6-8-22(21)26-23(16)15-28-12-17-5-7-20(28)14-27(11-17)13-19-4-2-3-9-25-19/h2-4,6,8-10,17,20,26H,5,7,11-15H2,1H3/t17-,20+/m0/s1
• InChIKey: MSRYTCYFFGPZOC-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0356041
• LogD (pH = 7.4): 2.9389584
• Log P: 3.5950074
• 摩尔折射率: 110.6273 cm^3
• 极化性: 43.827328 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.6
• LOG S: -1.87
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4