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

• ChemBase编号: 736887
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(CC([C@](C1)(O)C)(C)C)C(=O)CCCOc1ccccc1
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)CCCOc1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-16(2)12-18(13-17(16,3)20)15(19)10-7-11-21-14-8-5-4-6-9-14/h4-6,8-9,20H,7,10-13H2,1-3H3/t17-/m0/s1
• InChIKey: NSAJGCWRZFJWDI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-4-phenoxybutan-1-one
• 别名: (3R)-3,4,4-trimethyl-1-(4-phenoxybutanoyl)-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): 1.9699925
• LogD (pH = 7.4): 1.9699929
• Log P: 1.969993
• 摩尔折射率: 81.9322 cm^3
• 极化性: 32.3606 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: 2.42
• LOG S: -3.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5