2-(2-hydroxyethyl)-9-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 820822
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)NC(C)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cnc(nc2)NC(C)C)CCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-15(2)22-18-20-11-16(12-21-18)13-23-7-5-19(6-8-23)4-3-17(26)24(14-19)9-10-25/h11-12,15,25H,3-10,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: VRLBKTPLGYFGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.236409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.373804
• LogD (pH = 7.4): -0.6077571
• Log P: 0.11052068
• 摩尔折射率: 104.0266 cm^3
• 极化性: 39.205273 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.32
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6