N2-(3-methylphenyl)-6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,3,5-triazine-2,4-diamine

• ChemBase编号: 319334
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc(n1)CN1CC2(COCC2)CCC1)N)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Nc1nc(CN2CCCC3(C2)COCC3)nc(n1)N
• InChI: InChI=1S/C19H26N6O/c1-14-4-2-5-15(10-14)21-18-23-16(22-17(20)24-18)11-25-8-3-6-19(12-25)7-9-26-13-19/h2,4-5,10H,3,6-9,11-13H2,1H3,(H3,20,21,22,23,24)
• InChIKey: SSYRZSJHXXJHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(3-methylphenyl)-6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-(3-methylphenyl)-6-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-1,3,5-triazine-2,4-diamine
• 别名: N-(3-methylphenyl)-6-(2-oxa-7-azaspiro[4.5]dec-7-ylmethyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.808202
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0332084
• LogD (pH = 7.4): 2.8906248
• Log P: 2.9264565
• 摩尔折射率: 104.5008 cm^3
• 极化性: 38.61801 Å^3

Provided by Chembridge

• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.5