N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-propylpyrrolidin-3-yl]-2-propoxyacetamide

• ChemBase编号: 769975
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2nnc(cc2)C)C[C@@H]([C@H](C1)CCC)NC(=O)COCCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COCCC)c1ccc(nn1)C
• InChI: InChI=1S/C17H28N4O2/c1-4-6-14-10-21(16-8-7-13(3)19-20-16)11-15(14)18-17(22)12-23-9-5-2/h7-8,14-15H,4-6,9-12H2,1-3H3,(H,18,22)/t14-,15-/m0/s1
• InChIKey: OSWFVOBFUQKIPI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-propylpyrrolidin-3-yl]-2-propoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-propylpyrrolidin-3-yl]-2-propoxyacetamide
• 别名: N-[(3R*,4S*)-1-(6-methyl-3-pyridazinyl)-4-propyl-3-pyrrolidinyl]-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.124507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6208013
• LogD (pH = 7.4): 1.6529832
• Log P: 1.6534094
• 摩尔折射率: 92.4026 cm^3
• 极化性: 34.727478 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.31
• LOG S: -3.51
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8