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

• ChemBase编号: 562601
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S(=O)(=O)(c1c(onc1)C)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1oncc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O3S/c1-16-20(12-21-26-16)27(24,25)23-14-18-9-10-19(23)15-22(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: VOWWPADRRCNUEQ-RBUKOAKNSA-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-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1,2-oxazol-4-ylsulfonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methylisoxazol-4-yl)sulfonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1261827
• LogD (pH = 7.4): 1.6472046
• Log P: 2.4656441
• 摩尔折射率: 106.4411 cm^3
• 极化性: 41.374928 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5