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

• ChemBase编号: 656789
• 分子式: C18H27ClN2O4
• 平均质量: 370.87098
• 单一同位素质量: 370.16593503
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)Cl)O)CC
• InChI: InChI=1S/C18H27ClN2O4/c1-2-20(5-6-22)9-14-10-21(11-15(14)12-23)18(25)8-13-3-4-17(24)16(19)7-13/h3-4,7,14-15,22-24H,2,5-6,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: UTGRETRDISUQKD-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9139776
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.921062
• LogD (pH = 7.4): -1.4240655
• Log P: -0.9817781
• 摩尔折射率: 98.6786 cm^3
• 极化性: 38.201588 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.63
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8