N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

• ChemBase编号: 504394
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2cc3[nH]c4c(c3cc2)CCCC4)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccc2c(c1)[nH]c1c2CCCC1)C
• InChI: InChI=1S/C18H22N2O4S/c1-20(16-9-25(23,24)10-17(16)21)18(22)11-6-7-13-12-4-2-3-5-14(12)19-15(13)8-11/h6-8,16-17,19,21H,2-5,9-10H2,1H3/t16-,17-/m1/s1
• InChIKey: AKQZWGOIJVVQNR-IAGOWNOFSA-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-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6761369
• LogD (pH = 7.4): 0.6761368
• Log P: 0.67613703
• 摩尔折射率: 94.7645 cm^3
• 极化性: 38.128845 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 2