N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 440879
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(nnn1)CNC1CC2(OCC1)CCOCC2)c1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H23N5O2/c1-2-4-15(5-3-1)22-16(19-20-21-22)13-18-14-6-9-24-17(12-14)7-10-23-11-8-17/h1-5,14,18H,6-13H2
• InChIKey: JPQYTACQGYOLIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8285396
• LogD (pH = 7.4): -0.107443966
• Log P: 0.48832634
• 摩尔折射率: 92.4085 cm^3
• 极化性: 35.52943 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 1.4
• LOG S: -0.91
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4