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

• ChemBase编号: 566089
• 分子式: C12H26N2O3S
• 平均质量: 278.41144
• 单一同位素质量: 278.1664137
• SMILES: S(=O)(=O)(N(C)C)CCCN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CN(S(=O)(=O)CCCN1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C12H26N2O3S/c1-11(2)9-14(10-12(11,3)15)7-6-8-18(16,17)13(4)5/h15H,6-10H2,1-5H3/t12-/m0/s1
• InChIKey: XAKNRUOUPGAWOQ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.267459
• LogD (pH = 7.4): -1.5268439
• Log P: -0.34675226
• 摩尔折射率: 73.125 cm^3
• 极化性: 29.58405 Å^3
• 极化表面积: 60.85 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: 1.02
• LOG S: -1.09
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4