(3R,4R)-3-cyclobutyl-1-(4-methanesulfonylbenzoyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 837183
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H23NO4S/c1-12-10-18(11-17(12,20)14-4-3-5-14)16(19)13-6-8-15(9-7-13)23(2,21)22/h6-9,12,14,20H,3-5,10-11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: PWEHXEUNCIMTAX-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-(4-methanesulfonylbenzoyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-(4-methanesulfonylbenzoyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(methylsulfonyl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.99788475
• LogD (pH = 7.4): 0.99788475
• Log P: 0.99788487
• 摩尔折射率: 88.6413 cm^3
• 极化性: 34.90689 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.933838
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.0
• LOG S: -1.66
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4