2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 678011
• 分子式: C13H17N3O4S2
• 平均质量: 343.42178
• 单一同位素质量: 343.06604804
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=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)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C13H17N3O4S2/c1-15-9-3-2-8(12(15)17)6-16(7-9)13(18)11-10(4-5-21-11)22(14,19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,14,19,20)/t8-,9+/m0/s1
• InChIKey: KRFQWNJSFRFHTQ-DTWKUNHWSA-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]nonane-3-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.9904785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4523043
• LogD (pH = 7.4): -0.46192014
• Log P: -0.45217988
• 摩尔折射率: 81.5223 cm^3
• 极化性: 31.81453 Å^3
• 极化表面积: 100.78 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: -1.42
• LOG S: -1.8
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2