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

• ChemBase编号: 568660
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc2c(o1)ccc(c2)C)CC
• InChI: InChI=1S/C18H27N3O3/c1-3-20(6-7-22)9-14-10-21(11-15(14)12-23)18-19-16-8-13(2)4-5-17(16)24-18/h4-5,8,14-15,22-23H,3,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: YDUFWOVEOIAZAU-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.002099
• LogD (pH = 7.4): -0.62157655
• Log P: 1.3465325
• 摩尔折射率: 94.5779 cm^3
• 极化性: 37.171177 Å^3
• 极化表面积: 72.97 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.04
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7