8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 553778
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2c(onc2C)ncn1)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)c2ncnc3c2c(C)no3)CCC1=O)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)6-10-24-11-20(8-5-16(24)26)7-4-9-25(12-20)18-17-15(3)23-27-19(17)22-13-21-18/h13-14H,4-12H2,1-3H3
• InChIKey: ZXBXCJGXCDGOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2821565
• LogD (pH = 7.4): 2.2858145
• Log P: 2.2858613
• 摩尔折射率: 105.2085 cm^3
• 极化性: 39.833355 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4