N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 703352
• 分子式: C15H19NO5S
• 平均质量: 325.38006
• 单一同位素质量: 325.09839371
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)C2(CC2)c2ccc(cc2)OC)[C@@H](C1)O
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C15H19NO5S/c1-21-11-4-2-10(3-5-11)15(6-7-15)14(18)16-12-8-22(19,20)9-13(12)17/h2-5,12-13,17H,6-9H2,1H3,(H,16,18)/t12-,13-/m1/s1
• InChIKey: LVLSHPUYLLFZSC-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.786912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40488017
• LogD (pH = 7.4): -0.40488172
• Log P: -0.4048801
• 摩尔折射率: 79.0555 cm^3
• 极化性: 32.19944 Å^3
• 极化表面积: 92.7 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -0.85
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4