N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-6-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 603503
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2[nH]c3c(c2)ccc(c3)C(C)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cc2c([nH]1)cc(cc2)C(C)C)C
• InChI: InChI=1S/C17H22N2O4S/c1-10(2)11-4-5-12-7-14(18-13(12)6-11)17(21)19(3)15-8-24(22,23)9-16(15)20/h4-7,10,15-16,18,20H,8-9H2,1-3H3/t15-,16-/m1/s1
• InChIKey: MRCPTGRSPCNSNZ-HZPDHXFCSA-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]-N-methyl-6-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-6-isopropyl-N-methyl-1H-indole-2-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-6-isopropyl-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.455096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6247994
• LogD (pH = 7.4): 0.62479603
• Log P: 0.62479943
• 摩尔折射率: 91.3191 cm^3
• 极化性: 37.095436 Å^3
• 极化表面积: 90.47 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: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.75
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3