7-[(2,3-difluorophenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 657506
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2ncc(nc2)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O/c1-15-10-25-18(11-24-15)20(28)27-9-7-21(14-27)6-3-8-26(13-21)12-16-4-2-5-17(22)19(16)23/h2,4-5,10-11H,3,6-9,12-14H2,1H3
• InChIKey: LAMBLWZPRHQPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methylpyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(5-methyl-2-pyrazinyl)carbonyl]-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): 0.08715133
• LogD (pH = 7.4): 1.645161
• Log P: 1.9107732
• 摩尔折射率: 102.6625 cm^3
• 极化性: 38.742977 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: 2.19
• LOG S: -3.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3