(2R,4R)-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 433726
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: C(=O)([C@@H]1NC[C@@H](C1)O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@H](CN1)O)Cc1cc(Cl)ccc1OCC
• InChI: InChI=1S/C15H21ClN2O3/c1-3-21-14-5-4-11(16)6-10(14)9-18(2)15(20)13-7-12(19)8-17-13/h4-6,12-13,17,19H,3,7-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: LQYLVDPFUFCETF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[(5-chloro-2-ethoxyphenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-(5-chloro-2-ethoxybenzyl)-4-hydroxy-N-methyl-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1728277
• LogD (pH = 7.4): -0.8113106
• Log P: 0.923225
• 摩尔折射率: 81.627 cm^3
• 极化性: 32.09201 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5