1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 605325
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)Cc2cc(O)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-21-8-4-7-18(11-21)12-22(26)24-15-19-9-10-20(24)16-23(14-19)13-17-5-2-1-3-6-17/h1-8,11,19-20,25H,9-10,12-16H2/t19-,20+/m0/s1
• InChIKey: MXDQNQVHDHJSPL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.496787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13677801
• LogD (pH = 7.4): 1.8645887
• Log P: 2.812565
• 摩尔折射率: 103.4462 cm^3
• 极化性: 40.22585 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.88
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4