(1S,5R)-3-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 536184
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(=O)N([C@H]2CN(C(=O)CC3=C(CCC3=O)c3ccccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-2-12-25-18-9-8-17(23(25)28)14-24(15-18)22(27)13-20-19(10-11-21(20)26)16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: IRUZTHSKUSIZMN-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.159372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.354634
• LogD (pH = 7.4): 2.3546348
• Log P: 2.3546348
• 摩尔折射率: 108.1731 cm^3
• 极化性: 41.76801 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.91
• LOG S: -4.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5