3-(3,4-difluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]propanamide

• ChemBase编号: 508937
• 分子式: C13H15F2NO4S
• 平均质量: 319.3243064
• 单一同位素质量: 319.06898541
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H15F2NO4S/c14-9-3-1-8(5-10(9)15)2-4-13(18)16-11-6-21(19,20)7-12(11)17/h1,3,5,11-12,17H,2,4,6-7H2,(H,16,18)/t11-,12-/m1/s1
• InChIKey: CBXZATAENHBBDW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]propanamide
• 别名: 3-(3,4-difluorophenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.878414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1525112
• LogD (pH = 7.4): -0.15252379
• Log P: -0.15251097
• 摩尔折射率: 70.3528 cm^3
• 极化性: 28.094252 Å^3
• 极化表面积: 83.47 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: -0.61
• LOG S: -1.01
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4