(1R,5R)-3-(5-fluoro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 777795
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C18H25FN2O/c1-3-8-20-10-14-5-7-16(20)12-21(11-14)18(22)17-9-15(19)6-4-13(17)2/h4,6,9,14,16H,3,5,7-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: DNDOOCXYUXBYFA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-fluoro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-fluoro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(5-fluoro-2-methylbenzoyl)-6-propyl-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): 0.1046002
• LogD (pH = 7.4): 1.7609609
• Log P: 3.2238977
• 摩尔折射率: 87.3315 cm^3
• 极化性: 33.062515 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: 2.92
• LOG S: -3.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3