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

• ChemBase编号: 723779
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)c(c(ncn1)C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)c2ncnc(c2C)C)CCC1=O)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)7-11-23-12-20(9-6-18(23)25)8-5-10-24(13-20)19-16(3)17(4)21-14-22-19/h14-15H,5-13H2,1-4H3
• InChIKey: ASGSBLCWNWPPRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5761724
• LogD (pH = 7.4): 3.0375376
• Log P: 3.0483973
• 摩尔折射率: 102.5274 cm^3
• 极化性: 38.73464 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4