1-(2-methylpropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 862288
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CC(C)C)Cc1nc2n(n1)cccn2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCNCC2)Cc1nc2n(n1)cccn2)C
• InChI: InChI=1S/C17H23N7O2/c1-12(2)10-23-16(26)22(14(25)17(23)4-7-18-8-5-17)11-13-20-15-19-6-3-9-24(15)21-13/h3,6,9,12,18H,4-5,7-8,10-11H2,1-2H3
• InChIKey: WBAXUHKBQSTWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6600466
• LogD (pH = 7.4): -1.8641466
• Log P: 0.6788866
• 摩尔折射率: 106.4501 cm^3
• 极化性: 36.163048 Å^3
• 极化表面积: 95.73 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 4