(1S,5R)-6-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 736174
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(nc(nn1C)C)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1nc(n(n1)C)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H31N5/c1-17-22-21(24(2)23-17)16-26-14-19-10-11-20(26)15-25(13-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: MKDWGOZIHMWSIB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4661441
• LogD (pH = 7.4): 0.69955903
• Log P: 3.0988526
• 摩尔折射率: 118.4697 cm^3
• 极化性: 41.1593 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.2
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6