(1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 506486
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)[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)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24FN3O/c24-19-8-5-16(6-9-19)12-26-13-17-7-10-20(15-26)27(14-17)23(28)22-11-18-3-1-2-4-21(18)25-22/h1-6,8-9,11,17,20,25H,7,10,12-15H2/t17-,20+/m0/s1
• InChIKey: WSNCBHUMELMQLE-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-(1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-(1H-indol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 12.322238
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4013395
• LogD (pH = 7.4): 3.1041832
• Log P: 3.574382
• 摩尔折射率: 108.5943 cm^3
• 极化性: 42.417446 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: 2.24
• LOG S: -3.87
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3