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

• ChemBase编号: 572510
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(n(c(c1)C)c1ccccc1)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)c1ccccc1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-16-11-21(17(2)25(16)20-7-5-4-6-8-20)22(28)24-13-18(19(14-24)15-27)12-23(3)9-10-26/h4-8,11,18-19,26-27H,9-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: LKGUOICAPQJLCI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-4-(hydroxymethyl)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): -2.2035313
• LogD (pH = 7.4): -0.608856
• Log P: 0.99602336
• 摩尔折射率: 123.1447 cm^3
• 极化性: 43.280945 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: 0.79
• LOG S: -2.68
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 7