(1R,5R)-3-methanesulfonyl-6-(5-phenyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 817821
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-26(23,24)20-10-13-7-8-15(12-20)21(11-13)18(22)16-9-17(25-19-16)14-5-3-2-4-6-14/h2-6,9,13,15H,7-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: MTCOFJNOTWLOKM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-(5-phenyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-(5-phenyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[(5-phenylisoxazol-3-yl)carbonyl]-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): 0.7279993
• LogD (pH = 7.4): 0.7279993
• Log P: 0.7279993
• 摩尔折射率: 96.7572 cm^3
• 极化性: 38.7214 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2