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

• ChemBase编号: 510756
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)C2CCOCC2)[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)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-13-18(14(2)25-20-13)12-21-9-15-3-4-17(11-21)22(10-15)19(23)16-5-7-24-8-6-16/h15-17H,3-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: WINYVWSEBUXCKX-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-(oxane-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(oxane-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): -1.6192399
• LogD (pH = 7.4): 0.11558229
• Log P: 0.6752253
• 摩尔折射率: 96.6773 cm^3
• 极化性: 36.879974 Å^3
• 极化表面积: 58.81 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: 0.85
• LOG S: -2.46
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3