8-(2,6-diaminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 521084
• 分子式: C19H22F2N6O
• 平均质量: 388.4143864
• 单一同位素质量: 388.18231579
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(cc(c3)F)F)CC2)cc(nc1N)N
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H22F2N6O/c20-13-5-12(6-14(21)7-13)10-27-11-19(9-17(27)28)1-3-26(4-2-19)16-8-15(22)24-18(23)25-16/h5-8H,1-4,9-11H2,(H4,22,23,24,25)
• InChIKey: HVNKTEQZARCFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-diaminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,6-diaminopyrimidin-4-yl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,6-diamino-4-pyrimidinyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.08249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3441252
• LogD (pH = 7.4): 1.6360924
• Log P: 1.8174802
• 摩尔折射率: 104.7312 cm^3
• 极化性: 37.31123 Å^3
• 极化表面积: 101.37 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.26
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3