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

• ChemBase编号: 853210
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(c2c(c1)cccc2)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)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H27N3O3/c1-20(7-8-23)10-15-11-22(12-16(15)13-24)19(25)18-9-14-5-3-4-6-17(14)21(18)2/h3-6,9,15-16,23-24H,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: DAHBCYAVBNAPBB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-methyl-1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-methylindole-2-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-methyl-1H-indol-2-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): -3.3217332
• LogD (pH = 7.4): -1.7270578
• Log P: -0.12217871
• 摩尔折射率: 98.9536 cm^3
• 极化性: 38.73999 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: -1.04
• LOG S: -2.14
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 6