(3R,4S)-4-(4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 499142
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCN([C@@H]3[C@@H](O)COC3)CCC2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C17H24N6O2/c24-16-12-25-11-15(16)23-7-1-6-22(8-9-23)10-13-2-4-14(5-3-13)17-18-20-21-19-17/h2-5,15-16,24H,1,6-12H2,(H,18,19,20,21)/t15-,16-/m0/s1
• InChIKey: YGTXYUHYGHIINP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[4-(2H-tetrazol-5-yl)benzyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 7.565084
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2676995
• LogD (pH = 7.4): -0.67049557
• Log P: -0.4376904
• 摩尔折射率: 107.5856 cm^3
• 极化性: 36.9837 Å^3
• 极化表面积: 90.4 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: 1.11
• LOG S: -1.65
• 极化表面积: 90.4 Å^2
• 可自由旋转的化学键: 4