(1S,5R)-6-benzyl-3-[2-(2-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 684520
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3c(C)cccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccc1)COc1ccccc1C
• InChI: InChI=1S/C23H26N2O3/c1-17-7-5-6-10-21(17)28-16-22(26)24-14-19-11-12-20(15-24)25(23(19)27)13-18-8-3-2-4-9-18/h2-10,19-20H,11-16H2,1H3/t19-,20+/m0/s1
• InChIKey: MMABKCPNSFRMEH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(2-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(2-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2-methylphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.564596
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9295316
• LogD (pH = 7.4): 2.9295316
• Log P: 2.9295316
• 摩尔折射率: 107.4199 cm^3
• 极化性: 41.736378 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5