(1S,5R)-3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 778989
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(nc(o1)CC)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C17H25N3O3/c1-4-8-20-13-7-6-12(16(20)21)9-19(10-13)17(22)15-11(3)18-14(5-2)23-15/h12-13H,4-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ROEPCHFSAWJDNF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72510064
• LogD (pH = 7.4): 0.7251016
• Log P: 0.7251016
• 摩尔折射率: 85.9931 cm^3
• 极化性: 32.742004 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.66
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4