(2S,4R)-N-[3-(2-ethylphenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 415803
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(CCCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCCN(C(=O)[C@H]1NC[C@@H](C1)O)C
• InChI: InChI=1S/C17H26N2O3/c1-3-13-7-4-5-8-16(13)22-10-6-9-19(2)17(21)15-11-14(20)12-18-15/h4-5,7-8,14-15,18,20H,3,6,9-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: NFXHSIUNRJBRQM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[3-(2-ethylphenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[3-(2-ethylphenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-[3-(2-ethylphenoxy)propyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

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): -2.0386238
• LogD (pH = 7.4): -0.67743653
• Log P: 1.0575699
• 摩尔折射率: 86.0576 cm^3
• 极化性: 33.811657 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.22
• LOG S: -3.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7