2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase编号: 444730
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(ccn1C)NC(=O)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-4-6-15(7-5-13)16-10-24(11-17(16)20-14(2)25)12-19(26)21-18-8-9-23(3)22-18/h4-9,16-17H,10-12H2,1-3H3,(H,20,25)(H,21,22,26)/t16-,17+/m0/s1
• InChIKey: MHCGCHAGEJTRTE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.39327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20083117
• LogD (pH = 7.4): 1.1722065
• Log P: 1.2213858
• 摩尔折射率: 113.0797 cm^3
• 极化性: 38.19886 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5