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

• ChemBase编号: 504804
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)N2CCOCC2)[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)N1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c1-13-17(14(2)25-19-13)12-20-9-15-3-4-16(11-20)22(10-15)18(23)21-5-7-24-8-6-21/h15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YHDPUQIHYTWAQB-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-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(4-morpholinylcarbonyl)-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): -2.1180906
• LogD (pH = 7.4): -0.3895289
• Log P: 0.14952569
• 摩尔折射率: 95.4712 cm^3
• 极化性: 36.195778 Å^3
• 极化表面积: 62.05 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.26
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 2