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

• ChemBase编号: 422780
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C14H21N3O4S/c1-9-13(21-10(2)15-9)14(18)17-7-11-4-5-12(17)8-16(6-11)22(3,19)20/h11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: BNKVEJNMXKIWQR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(dimethyl-1,3-oxazole-5-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(dimethyl-1,3-oxazole-5-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-3-(methylsulfonyl)-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): -1.4732964
• LogD (pH = 7.4): -1.4732955
• Log P: -1.4732955
• 摩尔折射率: 80.2926 cm^3
• 极化性: 31.41394 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: -1.32
• LOG S: -1.77
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 1