3-(2,6-dimethoxypyrimidine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 778902
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C17H24N4O4/c1-24-14-11-12(19-16(20-14)25-2)15(23)21-9-6-17(7-10-21)4-3-13(22)18-8-5-17/h11H,3-10H2,1-2H3,(H,18,22)
• InChIKey: ALFVHNCBQHIBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethoxypyrimidine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2,6-dimethoxypyrimidine-4-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.721839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64100754
• LogD (pH = 7.4): 0.64100754
• Log P: 0.6410077
• 摩尔折射率: 91.4284 cm^3
• 极化性: 34.68785 Å^3
• 极化表面积: 93.65 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: 0.44
• LOG S: -2.12
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 3