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

• ChemBase编号: 760645
• 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)c3n(ccc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C19H24N4O3/c1-12-16(13(2)26-20-12)11-23-15-7-6-14(18(23)24)9-22(10-15)19(25)17-5-4-8-21(17)3/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: KLOIGLSBZMBDOJ-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-methyl-1H-pyrrole-2-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-methylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6723766
• LogD (pH = 7.4): 0.6724188
• Log P: 0.6724193
• 摩尔折射率: 97.8033 cm^3
• 极化性: 36.273697 Å^3
• 极化表面积: 71.58 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: 0
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 3