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

• ChemBase编号: 367881
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c23-19-6-2-5-16(9-19)10-20(24)22-13-17-7-8-18(14-22)21(12-17)11-15-3-1-4-15/h2,5-6,9,15,17-18,23H,1,3-4,7-8,10-14H2/t17-,18-/m1/s1
• InChIKey: SILJFRFAZUFTAC-QZTJIDSGSA-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-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.148493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7776673
• LogD (pH = 7.4): 0.5526789
• Log P: 1.8827418
• 摩尔折射率: 95.3766 cm^3
• 极化性: 37.26093 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: 2.86
• LOG S: -3.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4