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

• ChemBase编号: 779021
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
• InChI: InChI=1S/C18H23FN4/c19-16-4-1-14(2-5-16)9-22-10-15-3-6-17(12-22)23(11-15)13-18-20-7-8-21-18/h1-2,4-5,7-8,15,17H,3,6,9-13H2,(H,20,21)/t15-,17+/m0/s1
• InChIKey: BCIZXWNGLWPONG-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0871224
• LogD (pH = 7.4): 1.2791857
• Log P: 2.15372
• 摩尔折射率: 89.583 cm^3
• 极化性: 34.550396 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: 1.86
• LOG S: -2.07
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4