(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 848732
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1cc(c(cc1)F)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(c(c1)C)F)N)CC
• InChI: InChI=1S/C18H26FN3O2/c1-4-21(5-2)18(24)16-10-14(20)11-22(16)17(23)9-13-6-7-15(19)12(3)8-13/h6-8,14,16H,4-5,9-11,20H2,1-3H3/t14-,16-/m0/s1
• InChIKey: QKQVISHYZTXJDR-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(4-fluoro-3-methylphenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8370005
• LogD (pH = 7.4): -0.63520336
• Log P: 1.10271
• 摩尔折射率: 91.6979 cm^3
• 极化性: 35.238678 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.66
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5