2-[(3,4-difluorophenyl)methyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 775682
• 分子式: C20H20F2N6O
• 平均质量: 398.4092064
• 单一同位素质量: 398.16666573
• SMILES: c12c(N3CCC4(CN(C(=O)C4)Cc4cc(c(cc4)F)F)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H20F2N6O/c21-14-2-1-13(7-15(14)22)9-28-10-20(8-16(28)29)3-5-27(6-4-20)19-17-18(24-11-23-17)25-12-26-19/h1-2,7,11-12H,3-6,8-10H2,(H,23,24,25,26)
• InChIKey: OFUBVZAWKINKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.840509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7437558
• LogD (pH = 7.4): 1.850977
• Log P: 1.8558087
• 摩尔折射率: 103.934 cm^3
• 极化性: 38.66502 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 2.47
• LOG S: -4.21
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3