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

• ChemBase编号: 828060
• 分子式: C16H22Cl2N2O3
• 平均质量: 361.26348
• 单一同位素质量: 360.10074793
• SMILES: N1(C(=O)c2cc(cc(c2)Cl)Cl)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C16H22Cl2N2O3/c1-19(2-3-21)7-12-8-20(9-13(12)10-22)16(23)11-4-14(17)6-15(18)5-11/h4-6,12-13,21-22H,2-3,7-10H2,1H3/t12-,13-/m1/s1
• InChIKey: VILIQZOIHPHWPN-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3560832
• LogD (pH = 7.4): -0.761408
• Log P: 0.84347147
• 摩尔折射率: 92.7025 cm^3
• 极化性: 35.592915 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.36
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6