(1S,5R)-3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 416979
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1c(CC(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(oc1c1ccccc1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-11-25-18-10-9-17(22(25)27)13-24(14-18)20(26)12-19-15(2)28-21(23-19)16-7-5-4-6-8-16/h4-8,17-18H,3,9-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ATZYAGIZYFNYOC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-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): 2.4404702
• LogD (pH = 7.4): 2.440477
• Log P: 2.440477
• 摩尔折射率: 116.3872 cm^3
• 极化性: 41.405945 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.39
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5