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

• ChemBase编号: 668410
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)F
• InChI: InChI=1S/C19H21FN4O2/c1-26-17-6-4-14(20)9-16(17)18(25)24-11-13-3-5-15(24)12-23(10-13)19-21-7-2-8-22-19/h2,4,6-9,13,15H,3,5,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: HJTZPIAPULAMAN-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3177161
• LogD (pH = 7.4): 2.3198433
• Log P: 2.3198705
• 摩尔折射率: 96.5897 cm^3
• 极化性: 35.76929 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3