(1S,5R)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 666090
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3c(onc3C)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H27N3O4/c1-12-16(13(2)25-19-12)6-7-17(22)20-10-14-4-5-15(11-20)21(18(14)23)8-9-24-3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: PNPAHZCZDPRMKB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10208919
• LogD (pH = 7.4): 0.10214274
• Log P: 0.10214342
• 摩尔折射率: 93.3536 cm^3
• 极化性: 35.500492 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.14
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6