7-[(3,4-difluorophenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 739194
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)c2nccnc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(c1cnccn1)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O/c21-16-3-2-15(10-17(16)22)12-25-8-1-4-20(13-25)5-9-26(14-20)19(27)18-11-23-6-7-24-18/h2-3,6-7,10-11H,1,4-5,8-9,12-14H2
• InChIKey: UPXXHYUECJBZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-(2-pyrazinylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20302805
• LogD (pH = 7.4): 1.430533
• Log P: 1.779403
• 摩尔折射率: 98.071 cm^3
• 极化性: 36.985653 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3