(3R,4R)-1-(2-methoxy-4-methylbenzoyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 708003
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H21NO3/c1-10-5-6-12(13(7-10)19-4)14(17)16-8-11(2)15(3,18)9-16/h5-7,11,18H,8-9H2,1-4H3/t11-,15+/m1/s1
• InChIKey: NUDUCAJYRVPZAE-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-methoxy-4-methylbenzoyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2-methoxy-4-methylbenzoyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(2-methoxy-4-methylbenzoyl)-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6449883
• LogD (pH = 7.4): 1.6449884
• Log P: 1.6449884
• 摩尔折射率: 74.3477 cm^3
• 极化性: 28.389362 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2