2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 694041
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H19N3O4S2/c1-16-11-5-4-10(14(16)19)8-17(9-11)12(18)7-15-23(20,21)13-3-2-6-22-13/h2-3,6,10-11,15H,4-5,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: HAECVRPWQBAKSM-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

理论计算性质

Provided by Chembridge

• Log P: -0.06
• LOG S: -3.06
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 84.6232 cm^3
• 极化性: 33.827904 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.771162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37475294
• LogD (pH = 7.4): -0.39053926
• Log P: -0.37454686