1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 382966
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(CC([C@](C1)(O)C)(C)C)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H27NO3/c1-17(2)12-19(13-18(17,3)21)16(20)7-5-6-14-8-10-15(22-4)11-9-14/h8-11,21H,5-7,12-13H2,1-4H3/t18-/m0/s1
• InChIKey: FZWXZBCIURKNJD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (3R)-1-[4-(4-methoxyphenyl)butanoyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.158062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4932208
• LogD (pH = 7.4): 2.4932213
• Log P: 2.4932213
• 摩尔折射率: 86.9028 cm^3
• 极化性: 34.199123 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5