(1R,5R)-3-benzoyl-6-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 416602
• 分子式: C21H22F2N2O
• 平均质量: 356.4089864
• 单一同位素质量: 356.17001977
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cc(cc(c3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1cc(cc(c1)F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H22F2N2O/c22-18-8-16(9-19(23)10-18)13-24-11-15-6-7-20(24)14-25(12-15)21(26)17-4-2-1-3-5-17/h1-5,8-10,15,20H,6-7,11-14H2/t15-,20-/m1/s1
• InChIKey: VQGVCCGFBXKTIC-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(3,5-difluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1961937
• LogD (pH = 7.4): 3.5549247
• Log P: 3.6983209
• 摩尔折射率: 97.8467 cm^3
• 极化性: 36.875412 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3