(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 701105
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H24FN3O/c24-20-5-1-16(2-6-20)12-26-13-17-3-7-21(15-26)27(14-17)23(28)19-4-8-22-18(11-19)9-10-25-22/h1-2,4-6,8-11,17,21,25H,3,7,12-15H2/t17-,21+/m0/s1
• InChIKey: SZKJVBQGWNRTAF-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(1H-indol-5-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.914407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4885899
• LogD (pH = 7.4): 3.189231
• Log P: 3.654381
• 摩尔折射率: 108.7168 cm^3
• 极化性: 42.41007 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.17
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3