2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 348242
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C17H25N5O3/c1-20(6-7-23)8-13-9-21(10-14(13)12-24)17(25)11-22-18-15-4-2-3-5-16(15)19-22/h2-5,13-14,23-24H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: HIFDFWQRZGWECO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2304387
• LogD (pH = 7.4): -2.635767
• Log P: -1.0308801
• 摩尔折射率: 105.4595 cm^3
• 极化性: 37.27512 Å^3
• 极化表面积: 94.72 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: 2
• Log P: 0.06
• LOG S: -3.09
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 7