8-(3,5-difluoropyridine-2-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 634769
• 分子式: C19H26F2N4O2
• 平均质量: 380.4321464
• 单一同位素质量: 380.20238253
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCN(C)C)CCC2)ncc(cc1F)F
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2ncc(cc2F)F)CCC1=O)C
• InChI: InChI=1S/C19H26F2N4O2/c1-23(2)8-9-24-12-19(6-4-16(24)26)5-3-7-25(13-19)18(27)17-15(21)10-14(20)11-22-17/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: RQGVOKBAQVFBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoropyridine-2-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3,5-difluoropyridine-2-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3,5-difluoropyridin-2-yl)carbonyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0707614
• LogD (pH = 7.4): -0.31544763
• Log P: 0.78391534
• 摩尔折射率: 97.8609 cm^3
• 极化性: 36.933968 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.2
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4