1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one

• ChemBase编号: 652726
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: COc1ccccc1OC(C(=O)N1C[C@](C(C1)(C)C)(C)O)(C)C
• InChI: InChI=1S/C18H27NO4/c1-16(2)11-19(12-18(16,5)21)15(20)17(3,4)23-14-10-8-7-9-13(14)22-6/h7-10,21H,11-12H2,1-6H3/t18-/m0/s1
• InChIKey: IBCGSKHTYQBKOO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
• 别名: (3R)-1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.1579075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.288178
• LogD (pH = 7.4): 2.2881777
• Log P: 2.288178
• 摩尔折射率: 88.1482 cm^3
• 极化性: 34.886333 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.28
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4