9-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 531620
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)CC2Oc3c(C2)c(C)nc(n3)C)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-4-24-13-20(6-5-18(24)25)7-9-23(10-8-20)12-16-11-17-14(2)21-15(3)22-19(17)26-16/h16H,4-13H2,1-3H3
• InChIKey: GSNQCWRUHPLHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2590147
• LogD (pH = 7.4): 0.54105455
• Log P: 1.5969651
• 摩尔折射率: 101.6245 cm^3
• 极化性: 39.00575 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3