2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-(9H-fluoren-9-yl)acetamide

• ChemBase编号: 486228
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: S1(=O)(=O)CC(N(CC(=O)NC2c3c(c4c2cccc4)cccc3)C)CC1
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C20H22N2O3S/c1-22(14-10-11-26(24,25)13-14)12-19(23)21-20-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20/h2-9,14,20H,10-13H2,1H3,(H,21,23)
• InChIKey: ABRBRPVQSWUIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(9H-fluoren-9-yl)acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(9H-fluoren-9-yl)acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-9H-fluoren-9-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.854307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8008373
• LogD (pH = 7.4): 1.0434959
• Log P: 1.0476627
• 摩尔折射率: 101.3162 cm^3
• 极化性: 41.4482 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 1.51
• LOG S: -4.3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4