2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase编号: 415056
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S1(=O)(=O)CC(N(CC(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)C)CC1
• Canonical SMILES: O=C(CN(C1CCS(=O)(=O)C1)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H27N3O3S/c1-23(15-8-9-27(25,26)13-15)12-20(24)21-11-14-6-7-19-17(10-14)16-4-2-3-5-18(16)22-19/h6-7,10,15,22H,2-5,8-9,11-13H2,1H3,(H,21,24)
• InChIKey: LRDSVRYGENCELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.259927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65738785
• LogD (pH = 7.4): 0.90037996
• Log P: 0.9045528
• 摩尔折射率: 106.5554 cm^3
• 极化性: 42.91413 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.55
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5