2-[(2-aminopyrimidin-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 759774
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(=O)C2(CN(Cc3cnc(nc3)N)CC2)CCCN1C1CCOCC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c19-17-20-10-14(11-21-17)12-22-7-5-18(13-22)4-1-6-23(16(18)24)15-2-8-25-9-3-15/h10-11,15H,1-9,12-13H2,(H2,19,20,21)
• InChIKey: GZURDMVWJAPASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-aminopyrimidin-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-aminopyrimidin-5-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-5-pyrimidinyl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.216509
• LogD (pH = 7.4): -1.4905897
• Log P: -0.24591257
• 摩尔折射率: 96.9998 cm^3
• 极化性: 36.717323 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.69
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3