(2S,4S)-4-(3,5-difluorobenzamido)-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 628729
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: N1([C@H](C(=O)NCCCOC)C[C@H](NC(=O)c2cc(cc(c2)F)F)C1)C
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H23F2N3O3/c1-22-10-14(9-15(22)17(24)20-4-3-5-25-2)21-16(23)11-6-12(18)8-13(19)7-11/h6-8,14-15H,3-5,9-10H2,1-2H3,(H,20,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: XVKGIIJPBJGOQX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3,5-difluorobenzamido)-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3,5-difluorobenzamido)-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(3,5-difluorobenzoyl)amino]-N-(3-methoxypropyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.537265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6314978
• LogD (pH = 7.4): 0.36662436
• Log P: 0.4194697
• 摩尔折射率: 89.5093 cm^3
• 极化性: 33.750954 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7