N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 688722
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C(=O)CC(C)C)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)C(=O)CC(C)C
• InChI: InChI=1S/C19H26N2O4/c1-12(2)9-18(23)19(24)21-10-16(17(11-21)20-13(3)22)14-5-7-15(25-4)8-6-14/h5-8,12,16-17H,9-11H2,1-4H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: WPNVPCYSPOKVHZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(4-methyl-2-oxopentanoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.5070505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5639279
• LogD (pH = 7.4): 1.563928
• Log P: 1.563928
• 摩尔折射率: 94.3166 cm^3
• 极化性: 36.721714 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.6
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6