4-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 675368
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(O)COCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C14H23N5O3/c15-10-1-3-11(4-2-10)19-8-13(16-17-19)14(21)18-5-6-22-9-12(20)7-18/h8,10-12,20H,1-7,9,15H2/t10-,11+,12?
• InChIKey: UTQZXMZOULBWLK-FOSCPWQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.0784025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8669949
• LogD (pH = 7.4): -3.5802422
• Log P: -0.8390924
• 摩尔折射率: 91.1964 cm^3
• 极化性: 30.755705 Å^3
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.95
• LOG S: -0.25
• 极化表面积: 106.5 Å^2
• 可自由旋转的化学键: 2