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

• ChemBase编号: 440848
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H21N3O3S/c1-17-8-11-2-5-13(10-17)18(9-11)15(19)12-3-6-14(7-4-12)22(16,20)21/h3-4,6-7,11,13H,2,5,8-10H2,1H3,(H2,16,20,21)/t11-,13+/m0/s1
• InChIKey: PTKDZGMJBATHBK-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.956331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5507524
• LogD (pH = 7.4): -0.7947714
• Log P: 0.14515786
• 摩尔折射率: 84.9592 cm^3
• 极化性: 33.26767 Å^3
• 极化表面积: 83.71 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: -0.3
• LOG S: -2.61
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 2