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

• ChemBase编号: 403116
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: c1(n(c(nn1)C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1Cn1ncnc1)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H26N8/c1-23-16(9-25-11-19-10-20-25)21-22-17(23)12-2-4-24(5-3-12)8-15-13-6-18-7-14(13)15/h10-15,18H,2-9H2,1H3/t13-,14+,15+
• InChIKey: GLGCOLXNJPOTBJ-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -7.884118
• LogD (pH = 7.4): -6.5016403
• Log P: -1.2518879
• 摩尔折射率: 109.2232 cm^3
• 极化性: 36.368572 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.21
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5