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

• ChemBase编号: 643698
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1n[nH]c(n1)c1cc(CNC2CC3(OCC2)CCOCC3)ccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H23N5O2/c1-2-13(10-14(3-1)16-19-21-22-20-16)12-18-15-4-7-24-17(11-15)5-8-23-9-6-17/h1-3,10,15,18H,4-9,11-12H2,(H,19,20,21,22)
• InChIKey: HWFJOKVDVZFQTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2597685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1188749
• LogD (pH = 7.4): -1.0951613
• Log P: -1.0959508
• 摩尔折射率: 103.5088 cm^3
• 极化性: 35.53174 Å^3
• 极化表面积: 84.95 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: 2
• Log P: 1.45
• LOG S: -1.22
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 4