(1R,5R)-N,N-dimethyl-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 397792
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ncc(nc3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N5O3S/c1-11-6-17-14(7-16-11)15(21)20-9-12-4-5-13(20)10-19(8-12)24(22,23)18(2)3/h6-7,12-13H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: QPYVGSZOYWQNCE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(5-methyl-2-pyrazinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5164523
• LogD (pH = 7.4): -1.5164496
• Log P: -1.5164495
• 摩尔折射率: 89.1473 cm^3
• 极化性: 35.183514 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.73
• LOG S: -1.61
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1