(1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 485445
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cc(c(cc3)O)Cl)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H25ClN2O3/c1-13(2)7-8-23-16-5-4-15(20(23)26)11-22(12-16)19(25)10-14-3-6-18(24)17(21)9-14/h3,6-7,9,15-16,24H,4-5,8,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WXWOYMAJGPPQQW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-chloro-4-hydroxyphenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.669211
• LogD (pH = 7.4): 2.5601034
• Log P: 2.6707988
• 摩尔折射率: 102.4298 cm^3
• 极化性: 39.335583 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: 2.92
• LOG S: -3.86
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4