N-(2-{4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase编号: 554544
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C17H24N2O4/c1-12-10-19(11-17(12,3)22)16(21)14-4-6-15(7-5-14)23-9-8-18-13(2)20/h4-7,12,22H,8-11H2,1-3H3,(H,18,20)/t12-,17+/m1/s1
• InChIKey: UVUUFJKSFQMONJ-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]phenoxy}ethyl)acetamide
• 别名: N-[2-(4-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}phenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.275044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15342963
• LogD (pH = 7.4): 0.15342979
• Log P: 0.15342985
• 摩尔折射率: 86.7001 cm^3
• 极化性: 33.381985 Å^3
• 极化表面积: 78.87 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: -0.4
• LOG S: -2.5
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5