N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 548090
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(nc(oc1C)C)C(=O)N[C@H]1C[C@@H](C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)[C@H]1CC[C@H](C1)NC(=O)c1nc(oc1C)C
• InChI: InChI=1S/C18H27N3O4/c1-10-8-21(9-11(2)24-10)18(23)14-5-6-15(7-14)20-17(22)16-12(3)25-13(4)19-16/h10-11,14-15H,5-9H2,1-4H3,(H,20,22)/t10-,11+,14-,15+/m0/s1
• InChIKey: OLWYUNQVOXCJSH-IDTSFGKNSA-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]-2,5-dimethyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]cyclopentyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}cyclopentyl)-2,5-dimethyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.505688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.530434
• LogD (pH = 7.4): 0.5304354
• Log P: 0.53043544
• 摩尔折射率: 92.1417 cm^3
• 极化性: 35.30457 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.08
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3