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

• ChemBase编号: 518200
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: N1(C(=O)c2c(onc2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1oncc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H18N2O3/c1-8-9(5-13-17-8)10(15)14-6-11(2,3)12(4,16)7-14/h5,16H,6-7H2,1-4H3/t12-/m0/s1
• InChIKey: MZDWFQPVIYTQMQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-(5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-(5-methyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-[(5-methyl-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): 0.34569606
• LogD (pH = 7.4): 0.34569654
• Log P: 0.34569663
• 摩尔折射率: 63.7779 cm^3
• 极化性: 23.764366 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.57
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 1