N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 349719
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1(ncc(c1)C)CC(=O)N[C@@H]1[C@H](CN(C1)CCCO)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1ncc(c1)C)CCCO
• InChI: InChI=1S/C16H28N4O2/c1-3-5-14-10-19(6-4-7-21)11-15(14)18-16(22)12-20-9-13(2)8-17-20/h8-9,14-15,21H,3-7,10-12H2,1-2H3,(H,18,22)/t14-,15-/m0/s1
• InChIKey: OBPSRIDGQGFQSD-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-propyl-3-pyrrolidinyl]-2-(4-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.23744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.546028
• LogD (pH = 7.4): -0.8565249
• Log P: 0.514409
• 摩尔折射率: 98.1679 cm^3
• 极化性: 33.63141 Å^3
• 极化表面积: 70.39 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: 0.4
• LOG S: -1.79
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8