2-methoxy-N-[(3R,4S)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 584274
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(c(nns1)C(C)C)CN1C[C@H](NC(=O)COC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC)Cc1snnc1C(C)C
• InChI: InChI=1S/C16H28N4O2S/c1-5-6-12-7-20(8-13(12)17-15(21)10-22-4)9-14-16(11(2)3)18-19-23-14/h11-13H,5-10H2,1-4H3,(H,17,21)/t12-,13-/m0/s1
• InChIKey: HENAXWVKYXKHNO-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,4S)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-{(3R*,4S*)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-propyl-3-pyrrolidinyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.781933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19818774
• LogD (pH = 7.4): 1.8293945
• Log P: 2.1751158
• 摩尔折射率: 92.5077 cm^3
• 极化性: 35.686184 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8