(1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 617874
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H21FN2O2/c1-21-14-6-5-11(15(17)7-14)8-19-9-12-3-2-4-13(10-19)18-16(12)20/h5-7,12-13H,2-4,8-10H2,1H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: SZSLYSMIYZJFKT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(2-fluoro-4-methoxybenzyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.332869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.420044
• LogD (pH = 7.4): 1.3155109
• Log P: 1.8782356
• 摩尔折射率: 78.5293 cm^3
• 极化性: 30.369234 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3