8-(2-aminopyrimidin-4-yl)-3-{3-[3-(dimethylamino)pyrrolidin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 482852
• 分子式: C20H33N7O2
• 平均质量: 403.52172
• 单一同位素质量: 403.26957333
• SMILES: C1(=O)N(CC2(O1)CCN(c1nc(ncc1)N)CC2)CCCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCCN1CC2(OC1=O)CCN(CC2)c1ccnc(n1)N)C
• InChI: InChI=1S/C20H33N7O2/c1-24(2)16-5-11-25(14-16)9-3-10-27-15-20(29-19(27)28)6-12-26(13-7-20)17-4-8-22-18(21)23-17/h4,8,16H,3,5-7,9-15H2,1-2H3,(H2,21,22,23)
• InChIKey: ZIPCCNPWFUHYBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.648152
• LogD (pH = 7.4): -2.1744277
• Log P: 0.27278292
• 摩尔折射率: 114.8475 cm^3
• 极化性: 43.06914 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.58
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6