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

• ChemBase编号: 356056
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C19H28N2O3/c1-20(7-8-22)10-17-11-21(12-18(17)13-23)19(24)16-6-5-14-3-2-4-15(14)9-16/h5-6,9,17-18,22-23H,2-4,7-8,10-13H2,1H3/t17-,18-/m1/s1
• InChIKey: HUSLEHSXAKZEMF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-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): -2.556487
• LogD (pH = 7.4): -0.9618118
• Log P: 0.64306766
• 摩尔折射率: 95.9741 cm^3
• 极化性: 36.41302 Å^3
• 极化表面积: 64.01 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: 0.13
• LOG S: -3.04
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6