2-({[(3R,4R)-4-(hydroxymethyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 832861
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(n(c1C)C)C)C
• InChI: InChI=1S/C17H29N3O3/c1-12-7-16(13(2)19(12)4)17(23)20-9-14(15(10-20)11-22)8-18(3)5-6-21/h7,14-15,21-22H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: VCMVLJDKTNNJAX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8614898
• LogD (pH = 7.4): -2.2668145
• Log P: -0.6619351
• 摩尔折射率: 93.0478 cm^3
• 极化性: 34.787407 Å^3
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.95
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6