8-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-8-azaspiro[4.5]decane-7,9-dione

• ChemBase编号: 589420
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CC2(CC1=O)CCCC2)CC1Oc2c(c(nc(n2)C)C)C1
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C18H23N3O3/c1-11-14-7-13(24-17(14)20-12(2)19-11)10-21-15(22)8-18(9-16(21)23)5-3-4-6-18/h13H,3-10H2,1-2H3
• InChIKey: QCXALDDPXQKPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-8-azaspiro[4.5]decane-7,9-dione
• IUPAC传统名: 8-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-8-azaspiro[4.5]decane-7,9-dione
• 别名: 8-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-8-azaspiro[4.5]decane-7,9-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7660064
• LogD (pH = 7.4): 1.8115946
• Log P: 1.8122082
• 摩尔折射率: 87.9283 cm^3
• 极化性: 33.977264 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.91
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 2