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

• ChemBase编号: 522019
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(nnc1)CNC1CC2(OCC1)CCOCC2)CCc1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-2-4-17(5-3-1)6-10-24-16-22-23-19(24)15-21-18-7-11-26-20(14-18)8-12-25-13-9-20/h1-5,16,18,21H,6-15H2
• InChIKey: VTWQJHPIWFAVLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7637144
• LogD (pH = 7.4): -0.035477713
• Log P: 0.6087907
• 摩尔折射率: 102.9089 cm^3
• 极化性: 39.25021 Å^3

Provided by Chembridge

• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.65