(1R,5R)-3-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 543237
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C15H25N3O3S/c1-4-7-17-8-13-5-6-14(17)10-18(9-13)22(19,20)15-11(2)16-21-12(15)3/h13-14H,4-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: VPMYNLNQLIGIAJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(dimethyl-1,2-oxazol-4-ylsulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-6-propyl-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): -1.1922786
• LogD (pH = 7.4): 0.5215526
• Log P: 1.0186417
• 摩尔折射率: 86.3366 cm^3
• 极化性: 33.655098 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: 2.1
• LOG S: -2.37
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3