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

• ChemBase编号: 822177
• 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)c3n(ncc3)CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-4-24-17(7-8-20-24)19(26)22-9-14-5-6-15(10-22)23(18(14)25)11-16-12(2)21-27-13(16)3/h7-8,14-15H,4-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: NONANWNQAYQNMJ-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-(1-ethyl-1H-pyrazole-5-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-(2-ethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(1-ethyl-1H-pyrazol-5-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): 0.15347053
• LogD (pH = 7.4): 0.15352643
• Log P: 0.15352714
• 摩尔折射率: 111.7998 cm^3
• 极化性: 37.24636 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: -1.09
• LOG S: -2.29
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4