(3S,4S)-3-{[(2-butoxy-3-methoxyphenyl)methyl](methyl)amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 828208
• 分子式: C17H27NO5S
• 平均质量: 357.46498
• 单一同位素质量: 357.16099397
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1c(c(OC)ccc1)OCCCC)C
• Canonical SMILES: CCCCOc1c(cccc1OC)CN([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C17H27NO5S/c1-4-5-9-23-17-13(7-6-8-16(17)22-3)10-18(2)14-11-24(20,21)12-15(14)19/h6-8,14-15,19H,4-5,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: DWIZHMKRBZADKV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-{[(2-butoxy-3-methoxyphenyl)methyl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-{[(2-butoxy-3-methoxyphenyl)methyl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(2-butoxy-3-methoxybenzyl)(methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66193193
• LogD (pH = 7.4): 1.0062354
• Log P: 1.012988
• 摩尔折射率: 92.6352 cm^3
• 极化性: 37.553524 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.54
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8