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

• ChemBase编号: 574571
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(C(=O)NCc2cc(F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26FN3O/c23-20-8-4-7-18(11-20)12-24-22(27)26-15-19-9-10-21(26)16-25(14-19)13-17-5-2-1-3-6-17/h1-8,11,19,21H,9-10,12-16H2,(H,24,27)/t19-,21+/m0/s1
• InChIKey: OVGURBWOERILBR-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608186
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3931231
• LogD (pH = 7.4): 2.133155
• Log P: 3.3160481
• 摩尔折射率: 105.1458 cm^3
• 极化性: 40.39462 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