(1S,5R)-6-(5-chloro-2-fluorobenzoyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 477844
• 分子式: C18H18ClFN4O
• 平均质量: 360.8131232
• 单一同位素质量: 360.11531712
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)F
• InChI: InChI=1S/C18H18ClFN4O/c19-13-3-5-16(20)15(8-13)17(25)24-10-12-2-4-14(24)11-23(9-12)18-21-6-1-7-22-18/h1,3,5-8,12,14H,2,4,9-11H2/t12-,14+/m0/s1
• InChIKey: LPWYPSIGXDDMRR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chloro-2-fluorobenzoyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chloro-2-fluorobenzoyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-chloro-2-fluorobenzoyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0794322
• LogD (pH = 7.4): 3.0815592
• Log P: 3.0815864
• 摩尔折射率: 94.9313 cm^3
• 极化性: 35.141445 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.76
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2