8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 375722
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C17H27N5O2/c1-12-13(2)18-15(20(3)4)19-14(12)22-9-6-7-17(8-10-22)11-21(5)16(23)24-17/h6-11H2,1-5H3
• InChIKey: NYXCILCLEJDJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.66670924
• LogD (pH = 7.4): 1.992379
• Log P: 2.3264563
• 摩尔折射率: 95.3828 cm^3
• 极化性: 35.071743 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.95
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2