4-{3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide

• ChemBase编号: 859584
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCCOc1ccc(C(=O)N)cc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H25N3O3/c1-20-15-6-3-14(18(20)23)11-21(12-15)9-2-10-24-16-7-4-13(5-8-16)17(19)22/h4-5,7-8,14-15H,2-3,6,9-12H2,1H3,(H2,19,22)/t14-,15+/m0/s1
• InChIKey: DMPLZHYKIPESNW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide
• IUPAC传统名: 4-{3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]propoxy}benzamide
• 别名: 4-{3-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]propoxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.619183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7962835
• LogD (pH = 7.4): -1.3218651
• Log P: 0.50248885
• 摩尔折射率: 92.0288 cm^3
• 极化性: 35.38262 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6