(2S,4R)-N,N-diethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 531207
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1ccc(cc1)O)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(cc1)O)CC
• InChI: InChI=1S/C18H27N3O3/c1-4-21(5-2)18(24)16-11-14(12-20(16)3)19-17(23)10-13-6-8-15(22)9-7-13/h6-9,14,16,22H,4-5,10-12H2,1-3H3,(H,19,23)/t14-,16+/m1/s1
• InChIKey: IYHNGRCLTXCJIN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-[2-(4-hydroxyphenyl)acetamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(4-hydroxyphenyl)acetyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.499134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88290673
• LogD (pH = 7.4): 0.55084664
• Log P: 0.73497367
• 摩尔折射率: 93.5938 cm^3
• 极化性: 36.248497 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.34
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6