(2S,4R)-N,N-diethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 446330
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1cc(c(cc1)O)F)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(c(c1)F)O)CC
• InChI: InChI=1S/C18H26FN3O3/c1-4-22(5-2)18(25)15-10-13(11-21(15)3)20-17(24)9-12-6-7-16(23)14(19)8-12/h6-8,13,15,23H,4-5,9-11H2,1-3H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: COLAIIZMVBHMNA-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(3-fluoro-4-hydroxyphenyl)acetyl]amino}-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.427756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72585523
• LogD (pH = 7.4): 0.6623375
• Log P: 0.68504566
• 摩尔折射率: 93.8102 cm^3
• 极化性: 35.94828 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: 0.2
• LOG S: -2.66
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6