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

• ChemBase编号: 435617
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5O/c27-21-7-8-24(15-21)13-18-14-26(23-22-18)19-5-9-25(10-6-19)20-11-16-3-1-2-4-17(16)12-20/h1-4,14,19-21,27H,5-13,15H2/t21-/m1/s1
• InChIKey: VQTYQLXMOXUKTH-OAQYLSRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1268597
• LogD (pH = 7.4): -0.53396446
• Log P: 1.4407946
• 摩尔折射率: 117.9963 cm^3
• 极化性: 41.039825 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.27
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4