2-(3-methoxypropyl)-8-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 488192
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1c(N2CC3(CN(C(=O)CC3)CCCOC)CCC2)cc(nc1C(C)C)C
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2cc(C)nc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O2/c1-16(2)20-22-17(3)13-18(23-20)24-10-5-8-21(14-24)9-7-19(26)25(15-21)11-6-12-27-4/h13,16H,5-12,14-15H2,1-4H3
• InChIKey: SGWFDFAPGINFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-isopropyl-6-methylpyrimidin-4-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-isopropyl-6-methyl-4-pyrimidinyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6655344
• LogD (pH = 7.4): 2.7648027
• Log P: 2.8377647
• 摩尔折射率: 108.7987 cm^3
• 极化性: 41.27216 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6