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

• ChemBase编号: 761427
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-5-19-8-13(6-16-19)7-18-9-14(11(2)3)15(10-18)17-12(4)20/h6,8,11,14-15H,5,7,9-10H2,1-4H3,(H,17,20)/t14-,15+/m0/s1
• InChIKey: INHBYKSGVOPMGW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.7615795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7219858
• LogD (pH = 7.4): 0.051713165
• Log P: 0.8802866
• 摩尔折射率: 91.7789 cm^3
• 极化性: 31.155865 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5