(3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 444009
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1nc(cn1CC1CCN(c2nccnc2C)CC1)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C18H27N7O/c1-14-18(20-6-5-19-14)24-8-2-15(3-9-24)10-25-12-16(21-22-25)11-23-7-4-17(26)13-23/h5-6,12,15,17,26H,2-4,7-11,13H2,1H3/t17-/m1/s1
• InChIKey: LBKNZSJCKFUNRI-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3R)-1-[(1-{[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3976465
• LogD (pH = 7.4): -0.13799278
• Log P: -0.029791526
• 摩尔折射率: 111.5566 cm^3
• 极化性: 37.84924 Å^3
• 极化表面积: 83.2 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: 0.27
• LOG S: -2.33
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5