(2S,4R)-4-acetamido-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 345960
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1C)F)NC(=O)C)CC
• InChI: InChI=1S/C19H26FN3O3/c1-5-22(6-2)19(26)17-10-15(21-13(4)24)11-23(17)18(25)16-8-7-14(20)9-12(16)3/h7-9,15,17H,5-6,10-11H2,1-4H3,(H,21,24)/t15-,17+/m1/s1
• InChIKey: YKAWQUHFTWPGIU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-acetamido-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-acetamido-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-N,N-diethyl-1-(4-fluoro-2-methylbenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.909173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9413911
• LogD (pH = 7.4): 0.9413912
• Log P: 0.9413912
• 摩尔折射率: 97.0903 cm^3
• 极化性: 36.5979 Å^3
• 极化表面积: 69.72 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: -0.08
• LOG S: -3.09
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5