N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 441241
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)[C@@H]2C[C@H](NC(=O)Cc3nonc3C)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)[C@H]1CC[C@H](C1)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C17H26N4O4/c1-10-8-21(9-11(2)24-10)17(23)13-4-5-14(6-13)18-16(22)7-15-12(3)19-25-20-15/h10-11,13-14H,4-9H2,1-3H3,(H,18,22)/t10-,11+,13-,14+/m0/s1
• InChIKey: FCXXTAIUMOJHFH-UZGDPCLZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-((1R*,3S*)-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}cyclopentyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.989825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03370244
• LogD (pH = 7.4): -0.0337012
• Log P: -0.033701174
• 摩尔折射率: 90.8554 cm^3
• 极化性: 34.748444 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.77
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4