1-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 727662
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C(=O)CC(C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CC(CC(=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H27N3O4/c1-11(2)7-17(23)19(25)21-8-14-5-6-15(9-21)22(18(14)24)10-16-12(3)20-26-13(16)4/h11,14-15H,5-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: VRNVOFUQNWZGDO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpentane-1,2-dione
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(4-methyl-2-oxopentanoyl)-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): 1.3159841
• LogD (pH = 7.4): 1.3160263
• Log P: 1.3160268
• 摩尔折射率: 96.7223 cm^3
• 极化性: 36.719383 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.33
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5