4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 561958
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCN([C@@H]3[C@@H](O)COC3)CCC2)ccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H23N7O3/c25-16-11-27-10-15(16)22-5-2-6-23(8-7-22)17(26)19-13-3-1-4-14(9-13)24-12-18-20-21-24/h1,3-4,9,12,15-16,25H,2,5-8,10-11H2,(H,19,26)/t15-,16-/m0/s1
• InChIKey: RLVOMCUWVNPUGM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N-[3-(1H-tetrazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.048863
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3688543
• LogD (pH = 7.4): -0.79767716
• Log P: -0.5198019
• 摩尔折射率: 101.9487 cm^3
• 极化性: 37.8459 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.28
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 3