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

• ChemBase编号: 667206
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C17H27N3O4S/c1-12-17(13(2)24-18-12)25(21,22)20-10-14-3-4-16(20)11-19(9-14)15-5-7-23-8-6-15/h14-16H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: RSUFKUZHTHKDPZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.35
• 极化表面积: 75.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5756202
• LogD (pH = 7.4): -0.80202115
• Log P: 0.10049743
• 摩尔折射率: 95.5395 cm^3
• 极化性: 37.331776 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2