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

• ChemBase编号: 369647
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-6-8-18(9-7-15)19-13-25(14-20(19)23-17(3)26)21(27)5-4-11-24-12-10-22-16(24)2/h6-10,12,19-20H,4-5,11,13-14H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: DKNJXFYUSUOYGQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.524848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.070712775
• LogD (pH = 7.4): 0.6971301
• Log P: 0.94219697
• 摩尔折射率: 105.0176 cm^3
• 极化性: 40.36812 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6