8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 465937
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2nc(nc(c2C)C)N(C)C)CCC1=O
• InChI: InChI=1S/C20H33N5O2/c1-15-16(2)21-19(23(3)4)22-18(15)25-10-6-8-20(14-25)9-7-17(26)24(13-20)11-12-27-5/h6-14H2,1-5H3
• InChIKey: DDWSJXNSHFFROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5196661
• LogD (pH = 7.4): 1.8455939
• Log P: 2.1773336
• 摩尔折射率: 109.5233 cm^3
• 极化性: 40.5805 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 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: -4.26
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5