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

• ChemBase编号: 683546
• 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)c3c(c(O)ccc3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H26N2O3/c1-13-17(6-3-7-18(13)23)20(25)21-11-15-8-9-16(12-21)22(19(15)24)10-14-4-2-5-14/h3,6-7,14-16,23H,2,4-5,8-12H2,1H3/t15-,16+/m0/s1
• InChIKey: QNOLPFFVWIUIGS-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4638371
• LogD (pH = 7.4): 2.4582188
• Log P: 2.46391
• 摩尔折射率: 96.0396 cm^3
• 极化性: 36.66212 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3