2-(2-methoxyethyl)-8-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 638495
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)NC(C)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2cnc(nc2)NC(C)C)CCC1=O
• InChI: InChI=1S/C20H33N5O2/c1-16(2)23-19-21-11-17(12-22-19)13-24-8-4-6-20(14-24)7-5-18(26)25(15-20)9-10-27-3/h11-12,16H,4-10,13-15H2,1-3H3,(H,21,22,23)
• InChIKey: OEKXSLHOKGXAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.503524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4675853
• LogD (pH = 7.4): 0.28365266
• Log P: 0.90955466
• 摩尔折射率: 108.6238 cm^3
• 极化性: 41.115612 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.77
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7