1-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 615476
• 分子式: C13H16N4O6S
• 平均质量: 356.35434
• 单一同位素质量: 356.07905525
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C13H16N4O6S/c1-23-11-3-7-6(14-12(19)15-7)2-8(11)16-13(20)17-9-4-24(21,22)5-10(9)18/h2-3,9-10,18H,4-5H2,1H3,(H2,14,15,19)(H2,16,17,20)/t9-,10-/m1/s1
• InChIKey: YHIKIIZNJFRJBI-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799733
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.7946323
• LogD (pH = 7.4): -1.7946485
• Log P: -1.7946321
• 摩尔折射率: 86.1289 cm^3
• 极化性: 32.159046 Å^3
• 极化表面积: 145.86 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: 5
• Log P: -1.05
• LOG S: -2.21
• 极化表面积: 153.38 Å^2
• 可自由旋转的化学键: 3