N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide

• ChemBase编号: 728436
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H](NC(=O)COC(C)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H32N4O2/c1-6-7-15-8-22(9-16-13(4)20-21-14(16)5)10-17(15)19-18(23)11-24-12(2)3/h12,15,17H,6-11H2,1-5H3,(H,19,23)(H,20,21)/t15-,17-/m0/s1
• InChIKey: LXHXPRNUSDFEGD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]-2-isopropoxyacetamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}-2-isopropoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.297783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2247157
• LogD (pH = 7.4): 0.5478942
• Log P: 1.487545
• 摩尔折射率: 97.2287 cm^3
• 极化性: 37.298115 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.31
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8