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

• ChemBase编号: 547843
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O2/c1-12-6-21-18(7-20-12)19(25)24-9-15-4-5-16(24)10-23(8-15)11-17-13(2)22-26-14(17)3/h6-7,15-16H,4-5,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: OCMGUFAXIFLZLA-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-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(5-methylpyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(5-methylpyrazin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0364707
• LogD (pH = 7.4): -0.31831905
• Log P: 0.19026962
• 摩尔折射率: 98.5028 cm^3
• 极化性: 37.072174 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3