8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 779627
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(=O)OC2(CCN(Cc3cnc(nc3)NCc3ccccc3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-18-25-14-19(26-18)6-8-23(9-7-19)13-16-11-21-17(22-12-16)20-10-15-4-2-1-3-5-15/h1-5,11-12H,6-10,13-14H2,(H,20,21,22)
• InChIKey: JMHDASCFQQFZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77529794
• LogD (pH = 7.4): 0.991934
• Log P: 1.9978894
• 摩尔折射率: 98.4374 cm^3
• 极化性: 37.380383 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.85
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5