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

• ChemBase编号: 519432
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1nc2c(n1)cccc2)CC
• InChI: InChI=1S/C18H27N5O3/c1-2-21(7-8-24)9-14-10-22(11-15(14)13-25)18(26)12-23-19-16-5-3-4-6-17(16)20-23/h3-6,14-15,24-25H,2,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: QVCOVJUJXLFVGW-HUUCEWRRSA-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-{[ethyl(2-hydroxyethyl)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-{[ethyl(2-hydroxyethyl)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}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.19542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9905772
• LogD (pH = 7.4): -2.545969
• Log P: -0.6740722
• 摩尔折射率: 110.2081 cm^3
• 极化性: 39.11389 Å^3
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.34
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 8