2,4-dichloro-3-{[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 318042
• 分子式: C17H26Cl2N2O3
• 平均质量: 377.30594
• 单一同位素质量: 376.13204806
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C17H26Cl2N2O3/c1-20(5-6-24-2)7-12-8-21(9-13(12)11-22)10-14-15(18)3-4-16(23)17(14)19/h3-4,12-13,22-23H,5-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: PJAWCBYHAFHXRJ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-{[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2,4-dichloro-3-{[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]methyl}phenol
• 别名: 2,4-dichloro-3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.3789296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5461007
• LogD (pH = 7.4): 0.27476993
• Log P: 0.46294183
• 摩尔折射率: 99.1055 cm^3
• 极化性: 38.618763 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 0.83
• LOG S: -1.07
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8