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

• ChemBase编号: 686850
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3onc(c3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O4/c1-11-6-16(27-20-11)7-18(24)22-8-14-4-5-15(9-22)23(19(14)25)10-17-12(2)21-26-13(17)3/h6,14-15H,4-5,7-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: FHFAJVLRSZIBAQ-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-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(3-methylisoxazol-5-yl)acetyl]-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): -0.15510736
• LogD (pH = 7.4): -0.15506053
• Log P: -0.15505993
• 摩尔折射率: 98.2327 cm^3
• 极化性: 36.659378 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.19
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 4