3-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 501335
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C17H26N6O3/c18-12-1-3-14(4-2-12)23-11-15(19-20-23)16(24)21-7-5-13(6-8-21)22-9-10-26-17(22)25/h11-14H,1-10,18H2/t12-,14+
• InChIKey: VSKSWBIJXRJTHK-XBXGTLAGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3166928
• LogD (pH = 7.4): -3.0299408
• Log P: -0.28879035
• 摩尔折射率: 105.5363 cm^3
• 极化性: 36.1467 Å^3
• 极化表面积: 106.58 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: 1
• Log P: -1.88
• LOG S: -1.55
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 3