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

• ChemBase编号: 522979
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S1(=O)(=O)CC(C(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C18H22N2O3S/c21-18(13-7-8-24(22,23)11-13)19-10-12-5-6-17-15(9-12)14-3-1-2-4-16(14)20-17/h5-6,9,13,20H,1-4,7-8,10-11H2,(H,19,21)
• InChIKey: CJGVOWPVYKMSEK-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-thiolane-3-carboxamide
• IUPAC传统名: 1,1-dioxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1λ^6-thiolane-3-carboxamide
• 别名: N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.334971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2441726
• LogD (pH = 7.4): 1.2441726
• Log P: 1.2441726
• 摩尔折射率: 93.9256 cm^3
• 极化性: 37.70434 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: 1.24
• LOG S: -2.79
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 3