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

• ChemBase编号: 395568
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(cc(o1)CN(C[C@@H]1CC[C@H](N)CC1)C)c1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H24N4O/c1-21(11-13-2-4-15(18)5-3-13)12-16-10-17(20-22-16)14-6-8-19-9-7-14/h6-10,13,15H,2-5,11-12,18H2,1H3/t13-,15+
• InChIKey: ADQWVSVCAOQXTR-OTVXOJSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -4.5937815
• LogD (pH = 7.4): -2.706383
• Log P: 1.6352754
• 摩尔折射率: 87.5995 cm^3
• 极化性: 35.284126 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.66
• LOG S: -0.95
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1