2-({[(3R,4R)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 709495
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c(n(cc1)C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccn(c1C)C)CC
• InChI: InChI=1S/C17H29N3O3/c1-4-19(7-8-21)9-14-10-20(11-15(14)12-22)17(23)16-5-6-18(3)13(16)2/h5-6,14-15,21-22H,4,7-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OJFJGLAOLUJEQS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8211906
• LogD (pH = 7.4): -2.3765779
• Log P: -0.50468844
• 摩尔折射率: 92.6467 cm^3
• 极化性: 34.864124 Å^3
• 极化表面积: 68.94 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: 4
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.01
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 7