9-[(2,3-difluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 498076
• 分子式: C20H29F2N3O
• 平均质量: 365.4605664
• 单一同位素质量: 365.227869
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(F)ccc1)F)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2cccc(c2F)F)CCC1=O)C
• InChI: InChI=1S/C20H29F2N3O/c1-23(2)12-13-25-15-20(7-6-18(25)26)8-10-24(11-9-20)14-16-4-3-5-17(21)19(16)22/h3-5H,6-15H2,1-2H3
• InChIKey: VDVUHEPEXGUXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,3-difluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,3-difluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-difluorobenzyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8580363
• LogD (pH = 7.4): 0.5786336
• Log P: 2.1032343
• 摩尔折射率: 100.2147 cm^3
• 极化性: 38.238674 Å^3
• 极化表面积: 26.79 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: 2.12
• LOG S: -3.67
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5