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

• ChemBase编号: 588376
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCc2ccc(cc2)O)[C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22-11-7-18(8-12-22)9-13-23(27)25-16-20-6-10-21(25)17-24(15-20)14-19-4-2-1-3-5-19/h1-5,7-8,11-12,20-21,26H,6,9-10,13-17H2/t20-,21+/m1/s1
• InChIKey: GHRRSBFBRHEOOH-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-{3-[(1R*,5S*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.55481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58920157
• LogD (pH = 7.4): 2.319896
• Log P: 3.276742
• 摩尔折射率: 108.0472 cm^3
• 极化性: 42.071625 Å^3
• 极化表面积: 43.78 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: 3.4
• LOG S: -4.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5