2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 550702
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc2c(o1)ccc(c2)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12-3-4-16-15(7-12)18-17(23-16)20-9-13(14(10-20)11-22)8-19(2)5-6-21/h3-4,7,13-14,21-22H,5-6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NKSGJFLZTQEAQV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-methyl-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2570426
• LogD (pH = 7.4): -0.71155816
• Log P: 0.9897245
• 摩尔折射率: 89.8293 cm^3
• 极化性: 35.329826 Å^3
• 极化表面积: 72.97 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: 1.13
• LOG S: -1.49
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6