1,1-dioxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1λ6-thiane-4-carboxamide

• ChemBase编号: 649418
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S1(=O)(=O)CCC(C(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H24N2O3S/c22-19(14-7-9-25(23,24)10-8-14)20-12-13-5-6-18-16(11-13)15-3-1-2-4-17(15)21-18/h5-6,11,14,21H,1-4,7-10,12H2,(H,20,22)
• InChIKey: LNEHZOBVQFEFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1λ^6-thiane-4-carboxamide
• IUPAC传统名: 1,1-dioxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1λ^6-thiane-4-carboxamide
• 别名: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.402639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5328337
• LogD (pH = 7.4): 1.5328338
• Log P: 1.5328338
• 摩尔折射率: 98.6806 cm^3
• 极化性: 39.54545 Å^3
• 极化表面积: 79.03 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.18
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3