(1R,5R)-6-benzyl-3-(3-chloro-4-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 558988
• 分子式: C21H22ClFN2O
• 平均质量: 372.8635832
• 单一同位素质量: 372.14046923
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H22ClFN2O/c22-19-10-17(7-9-20(19)23)21(26)25-13-16-6-8-18(14-25)24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18-/m1/s1
• InChIKey: XTGOBCCYRPVINK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(3-chloro-4-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(3-chloro-4-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-(3-chloro-4-fluorobenzoyl)-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): 1.3929455
• LogD (pH = 7.4): 3.160754
• Log P: 4.1596637
• 摩尔折射率: 102.4351 cm^3
• 极化性: 39.105392 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: 3.75
• LOG S: -5.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3