(1S,5R)-6-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 720480
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(c1c(onc1)C)N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C17H20N4O4S/c1-12-16(8-19-25-12)26(23,24)21-10-13-5-6-14(21)11-20(9-13)17(22)15-4-2-3-7-18-15/h2-4,7-8,13-14H,5-6,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: WEWDKBWOFLIJJD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1,2-oxazol-4-ylsulfonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-4-isoxazolyl)sulfonyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25717223
• LogD (pH = 7.4): 0.25718763
• Log P: 0.25718784
• 摩尔折射率: 94.8853 cm^3
• 极化性: 36.453278 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.09
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2