9-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 834421
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: C=CCN1CC2(CCN(CC2)CC2Oc3c(C2)c(C)nc(n3)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-4-9-25-14-21(6-5-19(25)26)7-10-24(11-8-21)13-17-12-18-15(2)22-16(3)23-20(18)27-17/h4,17H,1,5-14H2,2-3H3
• InChIKey: OBUTUFXUZDKFAZ-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-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): -0.8779528
• LogD (pH = 7.4): 0.92211825
• Log P: 1.9780287
• 摩尔折射率: 106.0386 cm^3
• 极化性: 40.601913 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.77
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4