3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 672935
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1C(=O)OC2(C1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1CC1Oc3c(C1)c(C)nc(n3)C)CCNCC2
• InChI: InChI=1S/C16H22N4O3/c1-10-13-7-12(22-14(13)19-11(2)18-10)8-20-9-16(23-15(20)21)3-5-17-6-4-16/h12,17H,3-9H2,1-2H3
• InChIKey: JIDGLVZBWHTSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8986292
• LogD (pH = 7.4): -1.8143165
• Log P: 0.45742676
• 摩尔折射率: 83.6856 cm^3
• 极化性: 32.45289 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.38
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 2