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

• ChemBase编号: 501566
• 分子式: C20H34N6
• 平均质量: 358.52416
• 单一同位素质量: 358.28449512
• SMILES: n1(c(nnc1C1CCN(C[C@@H]2[C@@H]3[C@H]2CNC3)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2)CN1CCCC1
• InChI: InChI=1S/C20H34N6/c1-2-26-19(14-24-7-3-4-8-24)22-23-20(26)15-5-9-25(10-6-15)13-18-16-11-21-12-17(16)18/h15-18,21H,2-14H2,1H3/t16-,17+,18+
• InChIKey: VNEGGDMUKQLBCQ-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-({4-[4-ethyl-5-(pyrrolidin-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-ethyl-5-(pyrrolidin-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-ethyl-5-(pyrrolidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -8.222298
• LogD (pH = 7.4): -5.4118876
• Log P: -0.0136992475
• 摩尔折射率: 107.3654 cm^3
• 极化性: 40.915592 Å^3
• 极化表面积: 49.22 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: 1.22
• LOG S: -1.85
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6