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

• ChemBase编号: 619860
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cn(nc3)CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-4-23-9-15(7-20-23)18(25)22-8-14-5-6-16(10-22)24(19(14)26)11-17-12(2)21-27-13(17)3/h7,9,14,16H,4-6,8,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: MGEHLONFSUQOLD-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-(1-ethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-ethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-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): 0.2334705
• LogD (pH = 7.4): 0.2335253
• Log P: 0.233526
• 摩尔折射率: 111.9223 cm^3
• 极化性: 37.24481 Å^3
• 极化表面积: 84.47 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: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.82
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4