1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 628738
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H25NO3/c1-16(2)11-18(12-17(16,3)20)15(19)10-9-13-7-5-6-8-14(13)21-4/h5-8,20H,9-12H2,1-4H3/t17-/m0/s1
• InChIKey: IRUNZUHFULWHJS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: (3R)-1-[3-(2-methoxyphenyl)propanoyl]-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): 2.0486524
• LogD (pH = 7.4): 2.0486526
• Log P: 2.0486526
• 摩尔折射率: 82.3018 cm^3
• 极化性: 32.358112 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.31
• LOG S: -3.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4