(4S)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 740510
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H22N2O3/c1-14(2)8-17(7-6-15(14,3)19)13(18)11-12(10-4-5-10)20-9-16-11/h9-10,19H,4-8H2,1-3H3/t15-/m0/s1
• InChIKey: PFJCZDYKXOLFTP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79262197
• LogD (pH = 7.4): 0.79262197
• Log P: 0.79262197
• 摩尔折射率: 74.7321 cm^3
• 极化性: 28.538954 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.67
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2