(3R)-3,4,4-trimethyl-1-(5-propyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 782584
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: N1(C(=O)c2c(onc2)CCC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CCCc1oncc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H22N2O3/c1-5-6-11-10(7-15-19-11)12(17)16-8-13(2,3)14(4,18)9-16/h7,18H,5-6,8-9H2,1-4H3/t14-/m0/s1
• InChIKey: UKBTVXJIJSACOR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-(5-propyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-(5-propyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-[(5-propyl-4-isoxazolyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3127872
• LogD (pH = 7.4): 1.3127877
• Log P: 1.3127877
• 摩尔折射率: 72.9029 cm^3
• 极化性: 27.422943 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.67
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3