(1s,4s)-4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 530030
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nnn(c1)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C16H23N7O2/c1-10-15(20-25-19-10)14-3-2-8-22(14)16(24)13-9-23(21-18-13)12-6-4-11(17)5-7-12/h9,11-12,14H,2-8,17H2,1H3/t11-,12+,14?
• InChIKey: NJQRUYPHVKEDMR-ONXXMXGDSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: [cis-4-(4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)cyclohexyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8742454
• LogD (pH = 7.4): -2.5874932
• Log P: 0.1536572
• 摩尔折射率: 102.4982 cm^3
• 极化性: 34.08064 Å^3
• 极化表面积: 115.96 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: 1
• Log P: -1.77
• LOG S: -1.52
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 3