(1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 595798
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)F)OC)CC=C(C)C
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H27FN2O2/c1-14(2)8-9-23-17-6-5-16(20(23)24)12-22(13-17)11-15-4-7-18(21)19(10-15)25-3/h4,7-8,10,16-17H,5-6,9,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: VPYCSINHXFZSGH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-fluoro-3-methoxybenzyl)-6-(3-methylbut-2-en-1-yl)-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): 1.0138574
• LogD (pH = 7.4): 2.6567364
• Log P: 3.018589
• 摩尔折射率: 97.9432 cm^3
• 极化性: 37.47338 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5