N-[(3S,4R)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 508836
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C19H26N4O/c1-3-4-17-12-22(13-19(17)21-15(2)24)11-16-5-7-18(8-6-16)23-10-9-20-14-23/h5-10,14,17,19H,3-4,11-13H2,1-2H3,(H,21,24)/t17-,19-/m1/s1
• InChIKey: GIJASSYSFSPCBV-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[4-(imidazol-1-yl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[4-(1H-imidazol-1-yl)benzyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.912643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5693117
• LogD (pH = 7.4): 0.50642663
• Log P: 2.0163326
• 摩尔折射率: 106.1277 cm^3
• 极化性: 37.844444 Å^3
• 极化表面积: 50.16 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: 1.96
• LOG S: -3.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6