9-[(3,4-difluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 567414
• 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(Cc1cc(c(cc1)F)F)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2ccc(c(c2)F)F)CCC1=O)C
• InChI: InChI=1S/C20H29F2N3O/c1-23(2)11-12-25-15-20(6-5-19(25)26)7-9-24(10-8-20)14-16-3-4-17(21)18(22)13-16/h3-4,13H,5-12,14-15H2,1-2H3
• InChIKey: SAHRIJDEWXFHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,4-difluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,4-difluorophenyl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,4-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): -3.0261855
• LogD (pH = 7.4): 0.45939052
• Log P: 2.1032343
• 摩尔折射率: 100.2147 cm^3
• 极化性: 38.23882 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