1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]urea

• ChemBase编号: 663379
• 分子式: C16H17N3O6S
• 平均质量: 379.38768
• 单一同位素质量: 379.08380628
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O)c2)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C16H17N3O6S/c20-13-7-26(24,25)6-12(13)18-16(23)17-8-1-4-10-11(5-8)15(22)19(14(10)21)9-2-3-9/h1,4-5,9,12-13,20H,2-3,6-7H2,(H2,17,18,23)/t12-,13-/m1/s1
• InChIKey: WLSUTAZJDWUUEQ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6353855
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3997066
• LogD (pH = 7.4): -1.399709
• Log P: -1.3997065
• 摩尔折射率: 91.0936 cm^3
• 极化性: 34.77306 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.81
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 3