(1S,5R)-6-(2-methoxyethyl)-3-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 702363
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C14H21N3O5S/c1-10-13(7-15-22-10)23(19,20)16-8-11-3-4-12(9-16)17(14(11)18)5-6-21-2/h7,11-12H,3-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: SSBHARNRMLPYMU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(5-methyl-1,2-oxazol-4-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-4-isoxazolyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69857055
• LogD (pH = 7.4): -0.6985703
• Log P: -0.6985703
• 摩尔折射率: 83.1892 cm^3
• 极化性: 32.40861 Å^3
• 极化表面积: 92.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.72
• 极化表面积: 92.95 Å^2