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

• ChemBase编号: 764943
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cc(c2oncc2)ccc1C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cc(ccc1C)c1ccno1
• InChI: InChI=1S/C18H23N3O3S/c1-13-3-5-15(17-7-8-19-24-17)9-18(13)25(22,23)21-11-14-4-6-16(21)12-20(2)10-14/h3,5,7-9,14,16H,4,6,10-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: TUDQWQSJXDIRNA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[5-(5-isoxazolyl)-2-methylphenyl]sulfonyl}-3-methyl-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): -0.30159435
• LogD (pH = 7.4): 1.4064667
• Log P: 1.8890277
• 摩尔折射率: 97.3777 cm^3
• 极化性: 39.103535 Å^3
• 极化表面积: 66.65 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: 2.49
• LOG S: -2.95
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2