4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[2-(propan-2-ylsulfanyl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 578576
• 分子式: C17H25N3O3S2
• 平均质量: 383.5287
• 单一同位素质量: 383.13373368
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)NCCSC(C)C)cc2)[C@H]2C[C@H](NC2)C1
• Canonical SMILES: CC(SCCNS(=O)(=O)c1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]1CN2)C
• InChI: InChI=1S/C17H25N3O3S2/c1-12(2)24-8-7-19-25(22,23)16-5-3-13(4-6-16)17(21)20-11-14-9-15(20)10-18-14/h3-6,12,14-15,18-19H,7-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: JMHCTRBLBJBCIT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[2-(propan-2-ylsulfanyl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[2-(isopropylsulfanyl)ethyl]benzenesulfonamide
• 别名: 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-N-[2-(isopropylthio)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.091745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.25935
• LogD (pH = 7.4): -1.2727681
• Log P: 0.48365334
• 摩尔折射率: 101.3683 cm^3
• 极化性: 40.00434 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.56
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6