(1S,5R)-6-methyl-3-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 336250
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12-3-4-13(9-16(12)23-8-7-20-19(23)26)18(25)22-10-14-5-6-15(11-22)21(2)17(14)24/h3-4,9,14-15H,5-8,10-11H2,1-2H3,(H,20,26)/t14-,15+/m0/s1
• InChIKey: VNLLCDFTCRXVEX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36271116
• LogD (pH = 7.4): 0.3627114
• Log P: 0.3627114
• 摩尔折射率: 97.099 cm^3
• 极化性: 36.58028 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.24
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2