(1R,5R)-3-cyclobutanecarbonyl-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 785210
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(ccc(c3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)F
• InChI: InChI=1S/C20H27FN2O2/c1-25-18-7-8-19(21)16(9-18)12-22-10-14-5-6-17(22)13-23(11-14)20(24)15-3-2-4-15/h7-9,14-15,17H,2-6,10-13H2,1H3/t14-,17-/m1/s1
• InChIKey: GCFLOEMDOJIWAG-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2-fluoro-5-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-(2-fluoro-5-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0550032
• LogD (pH = 7.4): 2.551191
• Log P: 2.7681382
• 摩尔折射率: 95.4232 cm^3
• 极化性: 36.993088 Å^3
• 极化表面积: 32.78 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: 2.88
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4