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

• ChemBase编号: 717954
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(Cc2cocc2)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C17H25N5O2/c23-17-3-7-21(12-17)10-15-11-22(19-18-15)16-1-5-20(6-2-16)9-14-4-8-24-13-14/h4,8,11,13,16-17,23H,1-3,5-7,9-10,12H2/t17-/m1/s1
• InChIKey: HYXCYKGSZCLJKH-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({1-[1-(furan-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-({1-[1-(furan-3-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol
• 别名: (3R)-1-({1-[1-(3-furylmethyl)piperidin-4-yl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5855565
• LogD (pH = 7.4): -0.6536188
• Log P: 0.1927233
• 摩尔折射率: 102.7749 cm^3
• 极化性: 35.121174 Å^3
• 极化表面积: 70.56 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: -0.29
• LOG S: -0.36
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5