2-({[(3R,4R)-4-(hydroxymethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 615552
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1c1n[nH]cn1)C
• InChI: InChI=1S/C18H25N5O3/c1-22(6-7-24)8-13-9-23(10-14(13)11-25)18(26)16-5-3-2-4-15(16)17-19-12-20-21-17/h2-5,12-14,24-25H,6-11H2,1H3,(H,19,20,21)/t13-,14-/m1/s1
• InChIKey: VMMMFCLJWCPMNS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 8.601777
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.63494
• LogD (pH = 7.4): -1.9916022
• Log P: -1.0563405
• 摩尔折射率: 111.3655 cm^3
• 极化性: 37.993362 Å^3
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.05
• LOG S: -1.38
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 7