9-(2,3-difluorobenzoyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 601619
• 分子式: C21H29F2N3O2
• 平均质量: 393.4706664
• 单一同位素质量: 393.22278362
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)c(c(F)ccc1)F
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)c2cccc(c2F)F)CCC1=O)C
• InChI: InChI=1S/C21H29F2N3O2/c1-24(2)11-4-12-26-15-21(8-7-18(26)27)9-13-25(14-10-21)20(28)16-5-3-6-17(22)19(16)23/h3,5-6H,4,7-15H2,1-2H3
• InChIKey: ROWXALUVWNCNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-difluorobenzoyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,3-difluorobenzoyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-difluorobenzoyl)-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Log P: 1.5197897
• 摩尔折射率: 105.4092 cm^3
• 极化性: 39.603073 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.803933
• LogD (pH = 7.4): -0.3724912

Provided by Chembridge

• Log P: 0.8
• LOG S: -2.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0