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

• ChemBase编号: 427332
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)CCC2)CC
• InChI: InChI=1S/C20H30N2O3/c1-2-21(8-9-23)11-18-12-22(13-19(18)14-24)20(25)17-7-6-15-4-3-5-16(15)10-17/h6-7,10,18-19,23-24H,2-5,8-9,11-14H2,1H3/t18-,19-/m1/s1
• InChIKey: UXJYYJKCVRBHSI-RTBURBONSA-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}(ethyl)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}(ethyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-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): -2.3166265
• LogD (pH = 7.4): -0.87201375
• Log P: 0.9998756
• 摩尔折射率: 100.7227 cm^3
• 极化性: 38.25283 Å^3
• 极化表面积: 64.01 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: 0.66
• LOG S: -2.29
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7