(3S,4R)-3-acetamido-N-(5-fluoro-2-methylphenyl)-4-propylpyrrolidine-1-carboxamide

• ChemBase编号: 712824
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C(=O)Nc2cc(ccc2C)F)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C17H24FN3O2/c1-4-5-13-9-21(10-16(13)19-12(3)22)17(23)20-15-8-14(18)7-6-11(15)2/h6-8,13,16H,4-5,9-10H2,1-3H3,(H,19,22)(H,20,23)/t13-,16-/m1/s1
• InChIKey: VFIAECDOFAAJQY-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-N-(5-fluoro-2-methylphenyl)-4-propylpyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-N-(5-fluoro-2-methylphenyl)-4-propylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N-(5-fluoro-2-methylphenyl)-4-propyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.97098
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3194115
• LogD (pH = 7.4): 2.3194106
• Log P: 2.3194118
• 摩尔折射率: 88.2273 cm^3
• 极化性: 33.01487 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4