(1S,5R)-6-(cyclobutylmethyl)-3-{2-[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 609424
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(cc3)CO)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N2O3/c24-14-17-6-4-15(5-7-17)10-20(25)22-12-18-8-9-19(13-22)23(21(18)26)11-16-2-1-3-16/h4-7,16,18-19,24H,1-3,8-14H2/t18-,19+/m0/s1
• InChIKey: KIEFDEIYQYMWRS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{2-[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[4-(hydroxymethyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4668689
• LogD (pH = 7.4): 1.4668695
• Log P: 1.4668696
• 摩尔折射率: 99.8848 cm^3
• 极化性: 38.79746 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5