8-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 778735
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(ncc(CN2CCC3(CC(=O)NC3)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C20H24N4O/c1-15-4-2-3-5-17(15)19-21-11-16(12-22-19)13-24-8-6-20(7-9-24)10-18(25)23-14-20/h2-5,11-12H,6-10,13-14H2,1H3,(H,23,25)
• InChIKey: KYQCYSJCVVLXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.278192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56871396
• LogD (pH = 7.4): 1.2230092
• Log P: 2.1419983
• 摩尔折射率: 109.3817 cm^3
• 极化性: 38.43472 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3