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

• ChemBase编号: 784488
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O3S/c1-14-5-4-6-19(9-14)27(24,25)23-11-17-7-8-18(23)12-22(10-17)13-20-15(2)21-26-16(20)3/h4-6,9,17-18H,7-8,10-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: MCFQGLJQUXJTSS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(3-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(3-methylphenyl)sulfonyl]-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): 0.70480275
• LogD (pH = 7.4): 2.1763725
• Log P: 2.3772058
• 摩尔折射率: 106.7178 cm^3
• 极化性: 41.2797 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.59
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3