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

• ChemBase编号: 393942
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O2/c1-4-16-7-18(25-21-16)11-23-9-15-5-6-17(23)10-22(8-15)12-19-13(2)20-24-14(19)3/h7,15,17H,4-6,8-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: WLJDEOSNZPTOAN-DOTOQJQBSA-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-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(3-ethyl-5-isoxazolyl)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): -1.0733056
• LogD (pH = 7.4): 0.6966724
• Log P: 1.8682508
• 摩尔折射率: 98.8059 cm^3
• 极化性: 37.187862 Å^3
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.73
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5