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

• ChemBase编号: 394615
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4oc(nc4cc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-11-18-15-6-4-13(7-16(15)24-11)17(21)20-9-12-3-5-14(20)10-19(8-12)25(2,22)23/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
• InChIKey: FJXKTAIPNFBOQI-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1,3-benzoxazole
• IUPAC传统名: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1,3-benzoxazole
• 别名: 2-methyl-6-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11994449
• LogD (pH = 7.4): -0.119938634
• Log P: -0.11993856
• 摩尔折射率: 91.7793 cm^3
• 极化性: 37.049667 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 1