N,N-dimethyl-2-[(1S,5R)-3-[2-(2-methylphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 461169
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(C)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-6-4-5-7-15(14)10-18(24)22-11-16-8-9-17(12-22)23(20(16)26)13-19(25)21(2)3/h4-7,16-17H,8-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KXHXJHPVGMUIRD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[2-(2-methylphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-[2-(2-methylphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(2-methylphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64088744
• LogD (pH = 7.4): 0.64088756
• Log P: 0.64088756
• 摩尔折射率: 99.2673 cm^3
• 极化性: 38.21207 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4