(3S,4S)-3-hydroxy-4-[(7-methoxy-3,7-dimethyloctyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 653250
• 分子式: C16H33NO4S
• 平均质量: 335.50252
• 单一同位素质量: 335.21302954
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(CCC(CCCC(OC)(C)C)C)C
• Canonical SMILES: COC(CCCC(CCN([C@@H]1CS(=O)(=O)C[C@H]1O)C)C)(C)C
• InChI: InChI=1S/C16H33NO4S/c1-13(7-6-9-16(2,3)21-5)8-10-17(4)14-11-22(19,20)12-15(14)18/h13-15,18H,6-12H2,1-5H3/t13?,14-,15-/m1/s1
• InChIKey: GIUZDAOWRYQQCU-JVIGXAJISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[(7-methoxy-3,7-dimethyloctyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[(7-methoxy-3,7-dimethyloctyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(7-methoxy-3,7-dimethyloctyl)(methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5411356
• LogD (pH = 7.4): 0.92852557
• Log P: 1.128182
• 摩尔折射率: 89.1847 cm^3
• 极化性: 36.495365 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.26
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 9