2-methyl-2-(pyrrolidin-1-yl)propan-1-ol

• ChemBase编号: 308311
• 分子式: C8H17NO
• 平均质量: 143.22668
• 单一同位素质量: 143.13101417
• SMILES: N1(C(CO)(C)C)CCCC1
• Canonical SMILES: OCC(N1CCCC1)(C)C
• InChI: InChI=1S/C8H17NO/c1-8(2,7-10)9-5-3-4-6-9/h10H,3-7H2,1-2H3
• InChIKey: NRXIXDFFYWZZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(pyrrolidin-1-yl)propan-1-ol
• IUPAC传统名: 2-methyl-2-(pyrrolidin-1-yl)propan-1-ol
• 别名: 2-methyl-2-(1-pyrrolidinyl)-1-propanol

登记号

• CAS号: 101258-96-2
• MDL号: MFCD10686607

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8735213
• LogD (pH = 7.4): -2.1446488
• Log P: 0.6030166
• 摩尔折射率: 42.8784 cm^3
• 极化性: 16.88203 Å^3
• 极化表面积: 23.47 Å^2