N,N-dimethyl-2-[(1S,5R)-3-(3-methylbenzenesulfonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 574808
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC(=O)N(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-13-5-4-6-16(9-13)26(24,25)20-10-14-7-8-15(11-20)21(18(14)23)12-17(22)19(2)3/h4-6,9,14-15H,7-8,10-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: PSSWJPZNHJAXCA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(3-methylbenzenesulfonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(3-methylbenzenesulfonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(3-methylphenyl)sulfonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532785
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41611263
• LogD (pH = 7.4): 0.4161127
• Log P: 0.4161127
• 摩尔折射率: 98.2954 cm^3
• 极化性: 38.639046 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3