3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 382975
• 分子式: C14H28N2O3S
• 平均质量: 304.44872
• 单一同位素质量: 304.18206377
• SMILES: S(=O)(=O)(N(C)C)CCCN1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H28N2O3S/c1-12-10-16(8-5-9-20(18,19)15(2)3)11-14(12,17)13-6-4-7-13/h12-13,17H,4-11H2,1-3H3/t12-,14+/m1/s1
• InChIKey: XSOQMSPAWQPTOG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.95443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2329588
• LogD (pH = 7.4): -1.7064152
• Log P: 0.02923416
• 摩尔折射率: 80.5765 cm^3
• 极化性: 32.53482 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5