2,6-di-tert-butyl-4-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 667431
• 分子式: C22H35NO3
• 平均质量: 361.5182
• 单一同位素质量: 361.26169399
• SMILES: N1(C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)CC(C(O)(C)C)CC1
• Canonical SMILES: O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)N1CCC(C1)C(O)(C)C
• InChI: InChI=1S/C22H35NO3/c1-20(2,3)16-11-14(12-17(18(16)24)21(4,5)6)19(25)23-10-9-15(13-23)22(7,8)26/h11-12,15,24,26H,9-10,13H2,1-8H3
• InChIKey: MHXMNEGPTMZWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-di-tert-butyl-4-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 2,6-di-tert-butyl-4-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]phenol
• 别名: 2,6-di-tert-butyl-4-{[3-(1-hydroxy-1-methylethyl)pyrrolidin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.736517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1305604
• LogD (pH = 7.4): 4.128601
• Log P: 4.1305857
• 摩尔折射率: 107.142 cm^3
• 极化性: 41.118774 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.13
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4