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

• ChemBase编号: 622394
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)Nc2cc(ccc2C)F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C21H24FN3O3/c1-13-4-7-16(22)10-19(13)24-21(27)25-11-18(20(12-25)23-14(2)26)15-5-8-17(28-3)9-6-15/h4-10,18,20H,11-12H2,1-3H3,(H,23,26)(H,24,27)/t18-,20+/m0/s1
• InChIKey: LUBBAGKYRZVNRU-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4064069
• LogD (pH = 7.4): 2.406406
• Log P: 2.406407
• 摩尔折射率: 105.5835 cm^3
• 极化性: 39.59431 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4