9-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 568801
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nc(nc(n1)CN1CCC2(CC1)OCCCC2O)N)Nc1cc(ccc1)C
• Canonical SMILES: Nc1nc(CN2CCC3(CC2)OCCCC3O)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H28N6O2/c1-14-4-2-5-15(12-14)22-19-24-17(23-18(21)25-19)13-26-9-7-20(8-10-26)16(27)6-3-11-28-20/h2,4-5,12,16,27H,3,6-11,13H2,1H3,(H3,21,22,23,24,25)
• InChIKey: WJVSROWASLELOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 12.780298
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.4191145
• LogD (pH = 7.4): 1.9226952
• Log P: 1.9349941
• 摩尔折射率: 110.5634 cm^3
• 极化性: 41.089836 Å^3
• 极化表面积: 109.42 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: 6
• 质子供体: 3
• Log P: 2.41
• LOG S: -3.05
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 4