N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 452700
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc([nH]n1)CNC1CC2(OCC1)CCOCC2)c1nccnc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H22N6O2/c1-6-24-16(2-7-23-8-3-16)9-12(1)19-11-14-20-15(22-21-14)13-10-17-4-5-18-13/h4-5,10,12,19H,1-3,6-9,11H2,(H,20,21,22)
• InChIKey: ZZRILSZCDGBSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 8.487244
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2956161
• LogD (pH = 7.4): -1.5943564
• Log P: -1.2991319
• 摩尔折射率: 99.0604 cm^3
• 极化性: 34.642754 Å^3
• 极化表面积: 97.84 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: 7
• 质子供体: 2
• Log P: 0.05
• LOG S: -1.18
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 4