4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 464495
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N2O3S/c14-19(17,18)12-5-2-10(3-6-12)13(16)15-8-9-1-4-11(15)7-9/h2-3,5-6,9,11H,1,4,7-8H2,(H2,14,17,18)/t9-,11-/m0/s1
• InChIKey: XBCAGUFYTJIKEW-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzenesulfonamide
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.942809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6788282
• LogD (pH = 7.4): 0.6777414
• Log P: 0.6788421
• 摩尔折射率: 71.6399 cm^3
• 极化性: 28.07335 Å^3
• 极化表面积: 80.47 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: 1
• Log P: 0.26
• LOG S: -2.78
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 2