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

• ChemBase编号: 769698
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1=Cc2ccccc2OC=C1)C
• InChI: InChI=1S/C20H26N2O4/c1-21(7-8-23)11-17-12-22(13-18(17)14-24)20(25)16-6-9-26-19-5-3-2-4-15(19)10-16/h2-6,9-10,17-18,23-24H,7-8,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: KUPWXMWJOZYQNA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-(1-benzoxepine-4-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(1-benzoxepin-4-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.282591
• LogD (pH = 7.4): -1.6879144
• Log P: -0.08303498
• 摩尔折射率: 102.0204 cm^3
• 极化性: 38.89283 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.92
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6