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

• ChemBase编号: 746689
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(c(n(c2c1cc(cc2)OC)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)c1c(C)n(c2c1cc(OC)cc2)C)C
• InChI: InChI=1S/C21H31N3O4/c1-14-20(18-9-17(28-4)5-6-19(18)23(14)3)21(27)24-11-15(16(12-24)13-26)10-22(2)7-8-25/h5-6,9,15-16,25-26H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: ITTLHQNTRLBPLR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methoxy-1,2-dimethylindole-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methoxy-1,2-dimethyl-1H-indol-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1998444
• LogD (pH = 7.4): -1.6051692
• Log P: -2.8978E-4
• 摩尔折射率: 110.689 cm^3
• 极化性: 43.019836 Å^3
• 极化表面积: 78.17 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.09
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 7