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

• ChemBase编号: 850709
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)sc2c(c1C)cccc2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1sc2c(c1C)cccc2)CC
• InChI: InChI=1S/C20H28N2O3S/c1-3-21(8-9-23)10-15-11-22(12-16(15)13-24)20(25)19-14(2)17-6-4-5-7-18(17)26-19/h4-7,15-16,23-24H,3,8-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CANBCXXEMMGSFE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-methyl-1-benzothien-2-yl)carbonyl]pyrrolidin-3-yl}methyl)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): -1.8024262
• LogD (pH = 7.4): -0.35781357
• Log P: 1.5140756
• 摩尔折射率: 106.0069 cm^3
• 极化性: 41.55198 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: 2.08
• LOG S: -3.72
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7