3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 682271
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C18H21N3O4S/c22-17-12-26(24,25)11-16(17)21-18(23)20-15-7-2-1-5-13(15)8-9-14-6-3-4-10-19-14/h1-7,10,16-17,22H,8-9,11-12H2,(H2,20,21,23)/t16-,17-/m1/s1
• InChIKey: FLZUGHHMGYGOFG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.3504715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.05923409
• LogD (pH = 7.4): 0.37720487
• Log P: 0.3834819
• 摩尔折射率: 97.4864 cm^3
• 极化性: 38.201878 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.4
• LOG S: -0.98
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5