(3R,4R)-1-{2-[(dimethylamino)methyl]benzoyl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 651329
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(C(=O)c2c(CN(C)C)cccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C16H24N2O2/c1-12-9-18(11-16(12,2)20)15(19)14-8-6-5-7-13(14)10-17(3)4/h5-8,12,20H,9-11H2,1-4H3/t12-,16+/m1/s1
• InChIKey: PGZHOBIELDVHDA-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-[(dimethylamino)methyl]benzoyl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{2-[(dimethylamino)methyl]benzoyl}-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{2-[(dimethylamino)methyl]benzoyl}-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5126173
• LogD (pH = 7.4): 0.2573329
• Log P: 1.230635
• 摩尔折射率: 81.386 cm^3
• 极化性: 31.14494 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3