8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 378005
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)NCc1ccccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-25-16-21(28-20(25)27)8-5-10-26(11-9-21)15-18-13-23-19(24-14-18)22-12-17-6-3-2-4-7-17/h2-4,6-7,13-14H,5,8-12,15-16H2,1H3,(H,22,23,24)
• InChIKey: BOCQRRNZDFHEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[2-(benzylamino)-5-pyrimidinyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 14.624555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5442993
• LogD (pH = 7.4): 1.2273985
• Log P: 2.0097675
• 摩尔折射率: 109.9285 cm^3
• 极化性: 41.49584 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: 1.87
• LOG S: -2.57
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5