(1R,5R)-6-benzyl-N-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 643465
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)NCc1ccccc1F
• InChI: InChI=1S/C22H26FN3O/c23-21-9-5-4-8-19(21)12-24-22(27)26-15-18-10-11-20(16-26)25(14-18)13-17-6-2-1-3-7-17/h1-9,18,20H,10-16H2,(H,24,27)/t18-,20-/m1/s1
• InChIKey: ZLVPMDZRVFRHOH-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-N-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-benzyl-N-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-benzyl-N-(2-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.39557987
• LogD (pH = 7.4): 2.1362588
• Log P: 3.3160481
• 摩尔折射率: 105.1458 cm^3
• 极化性: 40.394485 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.85
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4