(1R,5R)-3-benzoyl-6-[(2-chloro-5-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 826637
• 分子式: C21H22ClFN2O
• 平均质量: 372.8635832
• 单一同位素质量: 372.14046923
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(ccc(c3)F)Cl)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cl
• InChI: InChI=1S/C21H22ClFN2O/c22-20-9-7-18(23)10-17(20)13-24-11-15-6-8-19(24)14-25(12-15)21(26)16-4-2-1-3-5-16/h1-5,7,9-10,15,19H,6,8,11-14H2/t15-,19-/m1/s1
• InChIKey: QZJFGYGMXNKGQX-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(2-chloro-5-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(2-chloro-5-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(2-chloro-5-fluorobenzyl)-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): 2.8062704
• LogD (pH = 7.4): 4.0547347
• Log P: 4.1596637
• 摩尔折射率: 102.4351 cm^3
• 极化性: 39.076286 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: 3.23
• LOG S: -4.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3