4-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 464419
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(S(=O)(=O)N)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H25N3O4S/c20-27(25,26)17-8-5-14(6-9-17)18(23)21-11-15-4-7-16(12-21)22(19(15)24)10-13-2-1-3-13/h5-6,8-9,13,15-16H,1-4,7,10-12H2,(H2,20,25,26)/t15-,16+/m0/s1
• InChIKey: YUOLUTFROCZACL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• 别名: 4-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86007017
• LogD (pH = 7.4): 0.85898525
• Log P: 0.8600847
• 摩尔折射率: 101.1754 cm^3
• 极化性: 39.618652 Å^3
• 极化表面积: 100.78 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: 0.17
• LOG S: -3.51
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4