N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 508582
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C14H22N6O3/c15-10-1-3-11(4-2-10)20-9-12(17-18-20)13(21)16-5-6-19-7-8-23-14(19)22/h9-11H,1-8,15H2,(H,16,21)/t10-,11+
• InChIKey: DGXUCWBJPAXQGK-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.731963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5484927
• LogD (pH = 7.4): -3.260239
• Log P: -0.69339097
• 摩尔折射率: 93.2076 cm^3
• 极化性: 31.378147 Å^3
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.47
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5