4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 719603
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n1c(N2CC3(N(CC2)C)CCC(=O)NCC3)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H25N5O3/c1-20-8-9-21(11-16(20)5-4-13(22)17-7-6-16)12-10-14(23-2)19-15(18-12)24-3/h10H,4-9,11H2,1-3H3,(H,17,22)
• InChIKey: IYQGADCQBBLKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2,6-dimethoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.716708
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7702625
• LogD (pH = 7.4): 0.004248651
• Log P: 0.84961873
• 摩尔折射率: 91.4145 cm^3
• 极化性: 34.465282 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.17
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 3