8-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 791742
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(N2CCC3(CC(=O)NC3)CC2)cc(ncn1)NC(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)19-12-7-13(18-10-17-12)20-5-3-15(4-6-20)8-14(21)16-9-15/h7,10-11H,3-6,8-9H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: WDFYIPAHYQUTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[6-(isopropylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[6-(isopropylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.91379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60902566
• LogD (pH = 7.4): 0.65399885
• Log P: 0.8091541
• 摩尔折射率: 84.8035 cm^3
• 极化性: 30.831478 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.25
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3