(1S,5R)-6-benzyl-3-[2-(4-methoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 664256
• 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)Cc3ccc(cc3)OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-28-21-11-7-17(8-12-21)13-22(26)24-15-19-9-10-20(16-24)25(23(19)27)14-18-5-3-2-4-6-18/h2-8,11-12,19-20H,9-10,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: IMKJFEXUCHODKS-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(4-methoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(4-methoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(4-methoxyphenyl)acetyl]-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): 2.575875
• LogD (pH = 7.4): 2.5758753
• Log P: 2.5758753
• 摩尔折射率: 107.6017 cm^3
• 极化性: 41.809345 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: 2.77
• LOG S: -4.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5