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

• ChemBase编号: 739168
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(ncc(s1)CN1C[C@H](NC(=O)C)[C@H](C1)CCC)N1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H28N4O2S/c1-3-4-14-10-20(12-16(14)19-13(2)22)11-15-9-18-17(24-15)21-5-7-23-8-6-21/h9,14,16H,3-8,10-12H2,1-2H3,(H,19,22)/t14-,16-/m0/s1
• InChIKey: BNFBMPVGEXQSJI-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.350245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86906475
• LogD (pH = 7.4): 0.8972489
• Log P: 1.6181937
• 摩尔折射率: 96.1482 cm^3
• 极化性: 37.016514 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.86
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6