3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 473610
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S(=O)(=O)(NCc1noc(c1)C)c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1
• Canonical SMILES: Cc1onc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C19H23N3O4S/c1-13-8-16(21-26-13)11-20-27(24,25)18-7-3-5-15(10-18)19(23)22-12-14-4-2-6-17(22)9-14/h3,5,7-8,10,14,17,20H,2,4,6,9,11-12H2,1H3/t14-,17+/m1/s1
• InChIKey: MXJOEAHOARTCDZ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
• 别名: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-N-[(5-methylisoxazol-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.86157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7171205
• LogD (pH = 7.4): 1.7158118
• Log P: 1.7171386
• 摩尔折射率: 101.8197 cm^3
• 极化性: 39.113667 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.99
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4