(1R,5S,6S)-6-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 775773
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)Cn1ccnc1C
• InChI: InChI=1S/C20H31N7/c1-3-27-19(13-26-9-6-22-14(26)2)23-24-20(27)15-4-7-25(8-5-15)12-18-16-10-21-11-17(16)18/h6,9,15-18,21H,3-5,7-8,10-13H2,1-2H3/t16-,17+,18+
• InChIKey: BUWBSEPNCZFOPI-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-[(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -8.045722
• LogD (pH = 7.4): -5.8845057
• Log P: -0.4081496
• 摩尔折射率: 108.1865 cm^3
• 极化性: 40.845695 Å^3
• 极化表面积: 63.8 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: 0.33
• LOG S: -2.48
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 6