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

• ChemBase编号: 452013
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c(o1)c(C)ccc2)C
• InChI: InChI=1S/C19H26N2O4/c1-13-4-3-5-14-8-17(25-18(13)14)19(24)21-10-15(16(11-21)12-23)9-20(2)6-7-22/h3-5,8,15-16,22-23H,6-7,9-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: UXDWXFFHWVHBQG-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.9716263
• LogD (pH = 7.4): -1.376951
• Log P: 0.22792801
• 摩尔折射率: 96.8527 cm^3
• 极化性: 37.921974 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.195633
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: -0.45
• LOG S: -2.65
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2