(1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 653417
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(O)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O3/c23-18-6-2-5-15(9-18)10-19(24)21-12-16-7-8-17(13-21)22(20(16)25)11-14-3-1-4-14/h2,5-6,9,14,16-17,23H,1,3-4,7-8,10-13H2/t16-,17+/m0/s1
• InChIKey: RPAOKYFUOVOHSJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-hydroxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9306035
• LogD (pH = 7.4): 1.9267168
• Log P: 1.9306539
• 摩尔折射率: 95.0498 cm^3
• 极化性: 36.949093 Å^3
• 极化表面积: 60.85 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: 1.88
• LOG S: -2.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4