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

• ChemBase编号: 434801
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2cocc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1ccoc1
• InChI: InChI=1S/C18H23N3O3/c1-12-17(13(2)24-19-12)10-20-7-14-3-4-16(9-20)21(8-14)18(22)15-5-6-23-11-15/h5-6,11,14,16H,3-4,7-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: LDAHYNAZPUAERS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(furan-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(furan-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(3-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98632556
• LogD (pH = 7.4): 0.73400563
• Log P: 1.2486395
• 摩尔折射率: 91.1105 cm^3
• 极化性: 33.96818 Å^3
• 极化表面积: 62.72 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: 1.21
• LOG S: -2.63
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 3