1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

• ChemBase编号: 632952
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1n[nH]c(n1)CCN1CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1Cc2c(C1)cccc2)CCc1[nH]nnn1
• InChI: InChI=1S/C17H24N6O/c24-16-11-22(6-5-17-18-20-21-19-17)7-8-23(12-16)15-9-13-3-1-2-4-14(13)10-15/h1-4,15-16,24H,5-12H2,(H,18,19,20,21)
• InChIKey: XAPQXLZHJRPDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[2-(1H-tetrazol-5-yl)ethyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.2678933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.384012
• LogD (pH = 7.4): -1.1981218
• Log P: -1.2057399
• 摩尔折射率: 95.2477 cm^3
• 极化性: 35.387024 Å^3
• 极化表面积: 81.17 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: 0.79
• LOG S: -1.26
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4