2-({[(3R,4R)-1-(7-chloro-1-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol

• ChemBase编号: 760850
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(n1C)c(Cl)ccc2)CC
• InChI: InChI=1S/C20H28ClN3O3/c1-3-23(7-8-25)10-15-11-24(12-16(15)13-26)20(27)18-9-14-5-4-6-17(21)19(14)22(18)2/h4-6,9,15-16,25-26H,3,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SOJKJRGDESWLKJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(7-chloro-1-methyl-1H-indole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(7-chloro-1-methylindole-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(7-chloro-1-methyl-1H-indol-2-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): -2.477828
• LogD (pH = 7.4): -1.0332152
• Log P: 0.8386739
• 摩尔折射率: 108.507 cm^3
• 极化性: 42.469807 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: 0.08
• LOG S: -3.45
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 7