1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 556730
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C17H26N2O4/c1-18(5-6-20)9-14-10-19(11-15(14)12-21)17(23)8-13-3-2-4-16(22)7-13/h2-4,7,14-15,20-22H,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: JTBNUXFTCPWBDV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.572966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8847148
• LogD (pH = 7.4): -2.2911227
• Log P: -1.1170036
• 摩尔折射率: 89.1252 cm^3
• 极化性: 34.447296 Å^3
• 极化表面积: 84.24 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: 3
• Log P: -0.73
• LOG S: -1.66
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7