9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 632907
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C12(C(=O)NCCN1)CCN(Cc1c(cc(c(c1)OC)OC)F)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)NCCNC3=O)c(cc1OC)F
• InChI: InChI=1S/C17H24FN3O3/c1-23-14-9-12(13(18)10-15(14)24-2)11-21-7-3-17(4-8-21)16(22)19-5-6-20-17/h9-10,20H,3-8,11H2,1-2H3,(H,19,22)
• InChIKey: FULAQGMBTXWGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(2-fluoro-4,5-dimethoxybenzyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.049036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1377764
• LogD (pH = 7.4): -0.18977244
• Log P: 0.33709913
• 摩尔折射率: 88.7742 cm^3
• 极化性: 34.440617 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.97
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4