(1S,5R)-6-benzyl-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 630459
• 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)CCc3ccc(cc3)O)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-21-11-6-17(7-12-21)8-13-22(27)24-15-19-9-10-20(16-24)25(23(19)28)14-18-4-2-1-3-5-18/h1-7,11-12,19-20,26H,8-10,13-16H2/t19-,20+/m0/s1
• InChIKey: DWRMZQFJKUVBOR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.874507
• LogD (pH = 7.4): 2.8711748
• Log P: 2.8745499
• 摩尔折射率: 107.7204 cm^3
• 极化性: 41.738667 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.63
• LOG S: -3.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5