(1S,5R)-3-(2-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 615068
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-2-14-25-19-13-12-18(22(25)26)15-24(16-19)23(27)21-11-7-6-10-20(21)17-8-4-3-5-9-17/h3-11,18-19H,2,12-16H2,1H3/t18-,19+/m0/s1
• InChIKey: PCFBEBSZTYZNNK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5554633
• LogD (pH = 7.4): 3.5554638
• Log P: 3.5554638
• 摩尔折射率: 106.8833 cm^3
• 极化性: 42.300323 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4