3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 839174
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(N3C(=O)CCC3)ccc2C)CC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)N1CCCC1=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O4S/c1-12-4-5-14(20-7-2-3-16(20)21)9-15(12)19-17(22)18-10-13-6-8-25(23,24)11-13/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H2,18,19,22)
• InChIKey: KENPKTGHQTZNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.4413395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15908034
• LogD (pH = 7.4): -0.1590807
• Log P: -0.15908033
• 摩尔折射率: 96.358 cm^3
• 极化性: 36.81896 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.11
• LOG S: -3.27
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4