N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 504461
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: C(=O)(Nc1c(c(ccc1C)Cl)C)N1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1C(=O)Nc1c(C)ccc(c1C)Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-10-5-6-13(16)11(2)14(10)17-15(20)18-8-3-4-12(18)7-9-19/h5-6,12,19H,3-4,7-9H2,1-2H3,(H,17,20)
• InChIKey: YHUCDPGHGDLZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• 别名: N-(3-chloro-2,6-dimethylphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.442078
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7910724
• LogD (pH = 7.4): 2.7910721
• Log P: 2.7910726
• 摩尔折射率: 82.6472 cm^3
• 极化性: 30.854109 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.59
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3