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

• ChemBase编号: 668793
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cc1ccccc1O
• InChI: InChI=1S/C20H28N2O2/c23-19-7-2-1-6-17(19)10-20(24)22-13-16-8-9-18(14-22)21(12-16)11-15-4-3-5-15/h1-2,6-7,15-16,18,23H,3-5,8-14H2/t16-,18-/m1/s1
• InChIKey: BCGCCVPAURAQEE-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.858203
• 摩尔折射率: 95.3766 cm^3
• 极化性: 37.2611 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
• Acid pKa: 9.055691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77052265
• LogD (pH = 7.4): 0.5764581

Provided by Chembridge

• Log P: 2.86
• LOG S: -3.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1