(3R)-1-(2-methoxy-4,5-dimethylbenzenesulfonyl)-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 530826
• 分子式: C16H25NO4S
• 平均质量: 327.439
• 单一同位素质量: 327.15042929
• SMILES: S(=O)(=O)(N1C[C@@](C(C1)(C)C)(O)C)c1cc(c(cc1OC)C)C
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)N1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C16H25NO4S/c1-11-7-13(21-6)14(8-12(11)2)22(19,20)17-9-15(3,4)16(5,18)10-17/h7-8,18H,9-10H2,1-6H3/t16-/m0/s1
• InChIKey: HAAYGYIARROGCB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-(2-methoxy-4,5-dimethylbenzenesulfonyl)-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-(2-methoxy-4,5-dimethylbenzenesulfonyl)-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.12464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.406152
• LogD (pH = 7.4): 2.4061518
• Log P: 2.406152
• 摩尔折射率: 86.8113 cm^3
• 极化性: 34.45319 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.94
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2