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

• ChemBase编号: 492446
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H23N3O4S/c1-2-9-20-14-6-3-13(17(20)22)10-19(11-14)16(21)12-4-7-15(8-5-12)25(18,23)24/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3,(H2,18,23,24)/t13-,14+/m0/s1
• InChIKey: SJTNQFLYZFDMGN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• 别名: 4-{[(1S*,5R*)-7-oxo-6-propyl-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): 0.51425487
• LogD (pH = 7.4): 0.51316965
• Log P: 0.5142691
• 摩尔折射率: 93.905 cm^3
• 极化性: 36.671543 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: -0.23
• LOG S: -2.98
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4