(1R,5R)-6-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 480300
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(=O)[nH]c(cc3C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-11-7-12(2)18-16(22)15(11)17(23)21-9-13-5-6-14(21)10-20(8-13)26(24,25)19(3)4/h7,13-14H,5-6,8-10H2,1-4H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: QXTNFYBORHAFHI-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.03387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1796186
• LogD (pH = 7.4): -1.1797043
• Log P: -1.1796149
• 摩尔折射率: 100.1481 cm^3
• 极化性: 38.69766 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.14
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 1