3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-methyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 416124
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Nc2cc(c(N3C(=O)CCC3)cc2)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)Nc1ccc(c(c1)C)N1CCCC1=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-11-8-12(5-6-13(11)20-7-3-4-16(20)22)18-17(23)19(2)14-9-26(24,25)10-15(14)21/h5-6,8,14-15,21H,3-4,7,9-10H2,1-2H3,(H,18,23)/t14-,15-/m1/s1
• InChIKey: AQMFNSBOQJDKSM-HUUCEWRRSA-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]-3-methyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.307269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7432475
• LogD (pH = 7.4): -0.74324805
• Log P: -0.7432475
• 摩尔折射率: 96.541 cm^3
• 极化性: 37.483597 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.39
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3