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

• ChemBase编号: 407693
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H22N2O4/c1-15(2)9-18(10-16(15,3)21)14(20)11-4-6-12(7-5-11)22-8-13(17)19/h4-7,21H,8-10H2,1-3H3,(H2,17,19)/t16-/m0/s1
• InChIKey: CIQBENLLPLAWNT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(4-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.082347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2949591
• LogD (pH = 7.4): 0.29495928
• Log P: 0.29495934
• 摩尔折射率: 81.5562 cm^3
• 极化性: 31.547972 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.77
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4