8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 606112
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nc(nc(n1)CN1CCC2(CN(C(=O)C2)C)CC1)N)Nc1cc(ccc1)C
• Canonical SMILES: Nc1nc(CN2CCC3(CC2)CN(C(=O)C3)C)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H27N7O/c1-14-4-3-5-15(10-14)22-19-24-16(23-18(21)25-19)12-27-8-6-20(7-9-27)11-17(28)26(2)13-20/h3-5,10H,6-9,11-13H2,1-2H3,(H3,21,22,23,24,25)
• InChIKey: JSAFKQXVXRRUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.808203
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.329375
• LogD (pH = 7.4): 1.998673
• Log P: 2.0195038
• 摩尔折射率: 111.2559 cm^3
• 极化性: 40.98193 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.59
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4