(1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 468554
• 分子式: C22H28FN5
• 平均质量: 381.4896232
• 单一同位素质量: 381.23287414
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H28FN5/c1-14-19-7-17(23)4-6-20(19)26-21(14)12-28-9-16-3-5-18(28)10-27(8-16)11-22-15(2)24-13-25-22/h4,6-7,13,16,18,26H,3,5,8-12H2,1-2H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: AVEYPRQKOCBHDL-FUHWJXTLSA-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-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.054891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5974472
• LogD (pH = 7.4): 1.9078827
• Log P: 2.6641092
• 摩尔折射率: 110.7302 cm^3
• 极化性: 43.28823 Å^3
• 极化表面积: 50.95 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: 2
• Log P: 2.17
• LOG S: -2.83
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4