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

• ChemBase编号: 444528
• 分子式: C14H24N6O3
• 平均质量: 324.37876
• 单一同位素质量: 324.19098866
• SMILES: c1(nnn(c1)CC)NC(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H24N6O3/c1-2-20-8-13(16-17-20)15-14(22)19-5-3-4-18(6-7-19)11-9-23-10-12(11)21/h8,11-12,21H,2-7,9-10H2,1H3,(H,15,22)/t11-,12-/m0/s1
• InChIKey: PMUGLOZSEVVQNN-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.868939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2958245
• LogD (pH = 7.4): -0.7858907
• Log P: -0.55897653
• 摩尔折射率: 97.3363 cm^3
• 极化性: 32.104614 Å^3
• 极化表面积: 95.75 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: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.12
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3