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

• ChemBase编号: 598112
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)CC)Cc1c(onc1C)C
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-4-15-7-17(26-21-15)10-22-8-14-5-6-16(9-22)23(19(14)24)11-18-12(2)20-25-13(18)3/h7,14,16H,4-6,8-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: SMZGJFIFEITJPI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(3-ethyl-5-isoxazolyl)methyl]-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): -0.3698547
• LogD (pH = 7.4): 1.0414455
• Log P: 1.2087148
• 摩尔折射率: 98.4791 cm^3
• 极化性: 36.909504 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.59
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5