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

• ChemBase编号: 836136
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)N3CCOCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)N1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-12-16(13(2)26-19-12)11-22-15-4-3-14(17(22)23)9-21(10-15)18(24)20-5-7-25-8-6-20/h14-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: WIRUMODHDHTQIE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(morpholine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(4-morpholinylcarbonyl)-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): -0.5100532
• LogD (pH = 7.4): -0.51001084
• Log P: -0.5100103
• 摩尔折射率: 95.1444 cm^3
• 极化性: 35.943897 Å^3
• 极化表面积: 79.12 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: -0.15
• LOG S: -3.02
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 2