7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 767875
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(nc1)NCc1ccccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-23-13-19(26-18(23)25)7-8-24(14-19)12-16-10-21-17(22-11-16)20-9-15-5-3-2-4-6-15/h2-6,10-11H,7-9,12-14H2,1H3,(H,20,21,22)
• InChIKey: DXQMOJANMNHUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[2-(benzylamino)-5-pyrimidinyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 14.624554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5225977
• LogD (pH = 7.4): 1.0990905
• Log P: 1.4324452
• 摩尔折射率: 100.4185 cm^3
• 极化性: 37.816853 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.85
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5