8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 555111
• 分子式: C20H33N7O2
• 平均质量: 403.52172
• 单一同位素质量: 403.26957333
• SMILES: n1c(N2CCC3(OC(=O)N(C3)CCN3CC(CC3)N(C)C)CC2)cc(nc1N)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C20H33N7O2/c1-15-12-17(23-18(21)22-15)26-8-5-20(6-9-26)14-27(19(28)29-20)11-10-25-7-4-16(13-25)24(2)3/h12,16H,4-11,13-14H2,1-3H3,(H2,21,22,23)
• InChIKey: LZMGAJMQKPREJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-amino-6-methylpyrimidin-4-yl)-3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 17.022488
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.9480777
• LogD (pH = 7.4): -2.4507804
• Log P: 0.34419337
• 摩尔折射率: 114.5736 cm^3
• 极化性: 42.992863 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.79
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5