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

• ChemBase编号: 492596
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC#CCC)Cc1c(onc1C)C
• Canonical SMILES: CCC#CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H25N3O2/c1-4-5-6-9-20-10-15-7-8-16(11-20)21(18(15)22)12-17-13(2)19-23-14(17)3/h15-16H,4,7-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ADVXWMGTHZNJNU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pent-2-yn-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pent-2-yn-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(2-pentyn-1-yl)-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): 0.0048601674
• LogD (pH = 7.4): 1.5875936
• Log P: 1.876871
• 摩尔折射率: 91.0106 cm^3
• 极化性: 33.96144 Å^3
• 极化表面积: 49.58 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: 2.08
• LOG S: -3.28
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5