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

• ChemBase编号: 471385
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)S(=O)(=O)NCC1(C)COC1
• InChI: InChI=1S/C19H26N2O4S/c1-19(12-25-13-19)11-20-26(23,24)17-7-3-5-15(9-17)18(22)21-10-14-4-2-6-16(21)8-14/h3,5,7,9,14,16,20H,2,4,6,8,10-13H2,1H3/t14-,16+/m1/s1
• InChIKey: OVJKXDPGXXNKPX-ZBFHGGJFSA-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-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
• 别名: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.879077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.569536
• LogD (pH = 7.4): 1.5682777
• Log P: 1.5695522
• 摩尔折射率: 99.3192 cm^3
• 极化性: 39.076748 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4