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

• ChemBase编号: 610085
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)c2[nH]ccc2)[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)c1[nH]ccc1
• InChI: InChI=1S/C19H22FN3O/c20-16-6-3-14(4-7-16)10-22-11-15-5-8-17(13-22)23(12-15)19(24)18-2-1-9-21-18/h1-4,6-7,9,15,17,21H,5,8,10-13H2/t15-,17+/m0/s1
• InChIKey: JUWQUYDHKAMGLZ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17435274
• LogD (pH = 7.4): 1.926261
• Log P: 2.5555043
• 摩尔折射率: 92.2666 cm^3
• 极化性: 34.921795 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: 0.84
• LOG S: -2.31
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3