[(3R,4R)-1-(3,5-dichloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 841130
• 分子式: C18H26Cl2N2O3
• 平均质量: 389.31664
• 单一同位素质量: 388.13204806
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C18H26Cl2N2O3/c1-12-16(19)6-13(7-17(12)20)18(24)22-9-14(15(10-22)11-23)8-21(2)4-5-25-3/h6-7,14-15,23H,4-5,8-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: OTTDJPNVFJUFSP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,5-dichloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,5-dichloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,5-dichloro-4-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1682068
• LogD (pH = 7.4): 0.4533161
• Log P: 2.0000193
• 摩尔折射率: 102.4949 cm^3
• 极化性: 39.247837 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7