(2R,6S)-4-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase编号: 758781
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H27N3O3/c1-12-9-21(10-13(2)24-12)15-5-7-20(8-6-15)18(22)16-17(14-3-4-14)23-11-19-16/h11-15H,3-10H2,1-2H3/t12-,13+
• InChIKey: VETFYTMPRKHQRH-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5027331
• LogD (pH = 7.4): 0.24662045
• Log P: 0.8637663
• 摩尔折射率: 90.9735 cm^3
• 极化性: 34.920334 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.32
• LOG S: -3.21
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3