(3S,4S)-4-(dimethylamino)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-ol

• ChemBase编号: 316649
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C16H26N2O2/c1-11-12(2)16(20-5)7-6-13(11)8-18-9-14(17(3)4)15(19)10-18/h6-7,14-15,19H,8-10H2,1-5H3/t14-,15-/m0/s1
• InChIKey: ALZNIOIICVJUDR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-(4-methoxy-2,3-dimethylbenzyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3053321
• LogD (pH = 7.4): 0.311233
• Log P: 2.060366
• 摩尔折射率: 82.8291 cm^3
• 极化性: 32.210262 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.39
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4