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

• ChemBase编号: 781005
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)N2CCCC2)[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)N1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-13-17(14(2)24-19-13)12-20-9-15-5-6-16(11-20)22(10-15)18(23)21-7-3-4-8-21/h15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NUXKQJWTXIGOGW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(pyrrolidin-1-ylcarbonyl)-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): -1.4937928
• LogD (pH = 7.4): 0.23476902
• Log P: 0.7738236
• 摩尔折射率: 93.9377 cm^3
• 极化性: 35.47671 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.98
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 2