4-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)oxane-4-carbonitrile

• ChemBase编号: 676597
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: N1(C(=O)C2(C#N)CCOCC2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CC(C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H22N2O3/c1-12(2)9-16(10-13(12,3)18)11(17)14(8-15)4-6-19-7-5-14/h18H,4-7,9-10H2,1-3H3
• InChIKey: ZAJBJWFUSQMADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)oxane-4-carbonitrile
• IUPAC传统名: 4-(3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl)oxane-4-carbonitrile
• 别名: 4-[(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)carbonyl]tetrahydro-2H-pyran-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.157982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15407702
• LogD (pH = 7.4): 0.15407695
• Log P: 0.15407702
• 摩尔折射率: 70.4639 cm^3
• 极化性: 27.464586 Å^3
• 极化表面积: 73.56 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: -0.12
• LOG S: -2.62
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 1