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

• ChemBase编号: 379793
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)Cc1cc(c(cc1)O)F)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(C)C)NC(=O)Cc1ccc(c(c1)F)O)CC
• InChI: InChI=1S/C20H30FN3O3/c1-5-23(6-2)20(27)17-11-15(12-24(17)13(3)4)22-19(26)10-14-7-8-18(25)16(21)9-14/h7-9,13,15,17,25H,5-6,10-12H2,1-4H3,(H,22,26)/t15-,17+/m1/s1
• InChIKey: OBDZZCBZYXXOKY-WBVHZDCISA-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-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(3-fluoro-4-hydroxyphenyl)acetyl]amino}-1-isopropyl-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.08
• LOG S: -2.31
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.42720926
• LogD (pH = 7.4): 1.2052183
• Log P: 1.3681043
• 摩尔折射率: 102.9776 cm^3
• 极化性: 39.614822 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.469053
• 质子受体: 4
• 质子供体: 2