1-(2,5-di-tert-butylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]urea

• ChemBase编号: 596795
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Nc1c(ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C19H30N2O4S/c1-18(2,3)12-7-8-13(19(4,5)6)14(9-12)20-17(23)21-15-10-26(24,25)11-16(15)22/h7-9,15-16,22H,10-11H2,1-6H3,(H2,20,21,23)/t15-,16-/m1/s1
• InChIKey: QUTHKUOKDMMOIL-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-di-tert-butylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• IUPAC传统名: 1-(2,5-di-tert-butylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• 别名: N-(2,5-di-tert-butylphenyl)-N'-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]urea

理论计算性质

JChem

• Acid pKa: 13.274622
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2809882
• LogD (pH = 7.4): 2.2809877
• Log P: 2.2809882
• 摩尔折射率: 103.0607 cm^3
• 极化性: 40.52915 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 2.78
• LOG S: -4.36
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4