8-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 667349
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C16H23N5O/c1-17-14-11-3-2-4-12(11)19-15(20-14)21-7-5-16(6-8-21)9-13(22)18-10-16/h2-10H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: CEZOPLVKNLFKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.89863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5615995
• LogD (pH = 7.4): 0.75652784
• Log P: 1.0017011
• 摩尔折射率: 87.726 cm^3
• 极化性: 31.798342 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.49
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2