4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide

• ChemBase编号: 541164
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H26FN3O/c23-20-8-3-16(4-9-20)11-25-12-18-5-10-21(15-25)26(14-18)13-17-1-6-19(7-2-17)22(24)27/h1-4,6-9,18,21H,5,10-15H2,(H2,24,27)/t18-,21+/m0/s1
• InChIKey: HZLGRBPKSUOEHL-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• IUPAC传统名: 4-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzamide
• 别名: 4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.71

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.487316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.044290945
• LogD (pH = 7.4): 2.0362692
• Log P: 3.0496635
• 摩尔折射率: 106.3796 cm^3
• 极化性: 40.56526 Å^3
• 极化表面积: 49.57 Å^2