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

• ChemBase编号: 615569
• 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(c(Cl)ccc3)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C21H22ClFN2O/c22-19-8-4-7-17(20(19)23)13-24-11-15-9-10-18(24)14-25(12-15)21(26)16-5-2-1-3-6-16/h1-8,15,18H,9-14H2/t15-,18-/m1/s1
• InChIKey: ICAIBBPABNYFPF-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(3-chloro-2-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): 2.92109
• LogD (pH = 7.4): 4.07813
• Log P: 4.1596637
• 摩尔折射率: 102.4351 cm^3
• 极化性: 39.103214 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: 3.38
• LOG S: -4.8
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3