2-({[(3R,4R)-4-(hydroxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 715959
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)c2cc3c(cc2C)OCCO3)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C19H28N2O5/c1-13-7-17-18(26-6-5-25-17)8-16(13)19(24)21-10-14(15(11-21)12-23)9-20(2)3-4-22/h7-8,14-15,22-23H,3-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: PSGAJYNOIPNTAH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5376186
• LogD (pH = 7.4): -1.9429433
• Log P: -0.338064
• 摩尔折射率: 99.0915 cm^3
• 极化性: 37.885323 Å^3
• 极化表面积: 82.47 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.19
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6