2-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 316927
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-3-4-16-11-23(12-18(16)22-14(2)24)13-19(25)21-10-9-15-5-7-17(20)8-6-15/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18-/m1/s1
• InChIKey: YEMGOCOMXGKYGD-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-propylpyrrolidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.967821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29669553
• LogD (pH = 7.4): 1.2879705
• Log P: 1.5792481
• 摩尔折射率: 95.9542 cm^3
• 极化性: 37.149662 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.87
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8