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

• ChemBase编号: 549751
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c([nH]cc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H24N4O3/c1-11-16(6-7-20-11)19(25)22-8-14-4-5-15(9-22)23(18(14)24)10-17-12(2)21-26-13(17)3/h6-7,14-15,20H,4-5,8-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WMITZSAGWBUHLF-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-methyl-1H-pyrrole-3-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-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.018109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7282607
• LogD (pH = 7.4): 0.7283029
• Log P: 0.72830343
• 摩尔折射率: 98.1788 cm^3
• 极化性: 36.27688 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.79
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3