(1s,4s)-4-{[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}cyclohexan-1-amine

• ChemBase编号: 478027
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1c(noc1CC(C)C)CN(C[C@@H]1CC[C@H](N)CC1)C
• Canonical SMILES: CN(Cc1noc(n1)CC(C)C)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H28N4O/c1-11(2)8-15-17-14(18-20-15)10-19(3)9-12-4-6-13(16)7-5-12/h11-13H,4-10,16H2,1-3H3/t12-,13+
• InChIKey: XSXCPQHLIWDDOS-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}cyclohexan-1-amine
• 别名: [(cis-4-aminocyclohexyl)methyl][(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.254691
• LogD (pH = 7.4): -0.5951173
• Log P: 2.3449228
• 摩尔折射率: 82.0167 cm^3
• 极化性: 31.618452 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.75
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6