(1R,3S,5S)-3-({1-[1-(4-methylpyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 755660
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1n(cc(n1)CO[C@@H]1C[C@H]2N[C@@H](C1)CC2)C1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCC(CC1)n1nnc(c1)CO[C@@H]1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C21H30N6O/c1-15-4-7-22-21(10-15)26-8-5-19(6-9-26)27-13-18(24-25-27)14-28-20-11-16-2-3-17(12-20)23-16/h4,7,10,13,16-17,19-20,23H,2-3,5-6,8-9,11-12,14H2,1H3/t16-,17+,20+
• InChIKey: SWLUCBPYENKVEM-YRWFTTLQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-({1-[1-(4-methylpyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-({1-[1-(4-methylpyridin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-({1-[1-(4-methylpyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5868075
• LogD (pH = 7.4): -1.3507497
• Log P: 1.9547013
• 摩尔折射率: 120.5485 cm^3
• 极化性: 41.749897 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.75
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5