(1S,5R)-6-benzyl-3-[2-(2,4-difluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 565202
• 分子式: C22H22F2N2O2
• 平均质量: 384.4190864
• 单一同位素质量: 384.16493439
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(cc(cc3)F)F)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H22F2N2O2/c23-18-8-6-16(20(24)11-18)10-21(27)25-13-17-7-9-19(14-25)26(22(17)28)12-15-4-2-1-3-5-15/h1-6,8,11,17,19H,7,9-10,12-14H2/t17-,19+/m0/s1
• InChIKey: FMASORIBNACVHU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(2,4-difluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(2,4-difluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(2,4-difluorophenyl)acetyl]-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): 3.0189502
• LogD (pH = 7.4): 3.0189505
• Log P: 3.0189505
• 摩尔折射率: 101.5713 cm^3
• 极化性: 38.6495 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: 3.0
• LOG S: -4.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4