(1S,5R)-3-(5-fluoro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 672249
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C18H23FN2O3/c1-3-8-21-14-6-4-12(17(21)22)10-20(11-14)18(23)15-9-13(19)5-7-16(15)24-2/h5,7,9,12,14H,3-4,6,8,10-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: AKVJFFIHXVUYJL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-fluoro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-fluoro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-fluoro-2-methoxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8932686
• LogD (pH = 7.4): 1.8932691
• Log P: 1.8932691
• 摩尔折射率: 88.4267 cm^3
• 极化性: 33.5674 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4