3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 655274
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)C)CC1Oc2c(c(nc(n2)C)C)C1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1C(=O)N(C2(C1=O)CCNCC2)C
• InChI: InChI=1S/C17H23N5O3/c1-10-13-8-12(25-14(13)20-11(2)19-10)9-22-15(23)17(21(3)16(22)24)4-6-18-7-5-17/h12,18H,4-9H2,1-3H3
• InChIKey: GKZVYQHYUSGRMB-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-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4432385
• LogD (pH = 7.4): -2.601859
• Log P: -0.0581977
• 摩尔折射率: 90.7614 cm^3
• 极化性: 34.82823 Å^3
• 极化表面积: 87.66 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: -0.04
• LOG S: -2.99
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2