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

• ChemBase编号: 343756
• 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)c3[nH]nc(c3)CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-4-14-7-17(21-20-14)19(26)23-8-13-5-6-15(9-23)24(18(13)25)10-16-11(2)22-27-12(16)3/h7,13,15H,4-6,8-10H2,1-3H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: XPGBVSNDFWXYFU-DZGCQCFKSA-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-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-(5-ethyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.782891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.504756
• LogD (pH = 7.4): 0.50319624
• Log P: 0.50494915
• 摩尔折射率: 101.0536 cm^3
• 极化性: 37.24668 Å^3
• 极化表面积: 95.33 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: 1
• Log P: -0.48
• LOG S: -2.8
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4