3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(9H-purin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 707141
• 分子式: C20H30N8O2
• 平均质量: 414.5046
• 单一同位素质量: 414.24917224
• SMILES: c12c(N3CCC4(OC(=O)N(C4)CCN4CC(CC4)N(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C20H30N8O2/c1-25(2)15-3-6-26(11-15)9-10-28-12-20(30-19(28)29)4-7-27(8-5-20)18-16-17(22-13-21-16)23-14-24-18/h13-15H,3-12H2,1-2H3,(H,21,22,23,24)
• InChIKey: LAGPMOQTXJOWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(9H-purin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(9H-purin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(9H-purin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.003987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5450606
• LogD (pH = 7.4): -2.0761905
• Log P: -0.432861
• 摩尔折射率: 114.1988 cm^3
• 极化性: 43.75577 Å^3
• 极化表面积: 93.72 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.1
• 极化表面积: 93.72 Å^2
• 可自由旋转的化学键: 5