N-[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 418745
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1nc[nH]c1
• InChI: InChI=1S/C13H22N4O/c1-9(2)12-6-17(5-11-4-14-8-15-11)7-13(12)16-10(3)18/h4,8-9,12-13H,5-7H2,1-3H3,(H,14,15)(H,16,18)/t12-,13+/m0/s1
• InChIKey: BLXCXWFLMWURND-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1H-imidazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-imidazol-4-ylmethyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.907993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8666666
• LogD (pH = 7.4): -0.34815437
• Log P: 0.05862043
• 摩尔折射率: 70.5595 cm^3
• 极化性: 27.562714 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.02
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4