(1S,6R)-9-(2,3-difluoro-6-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 739130
• 分子式: C15H16F2N2O3
• 平均质量: 310.2959464
• 单一同位素质量: 310.11289882
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2)F)F
• InChI: InChI=1S/C15H16F2N2O3/c1-22-11-5-4-10(16)14(17)13(11)15(21)19-8-2-3-9(19)7-18-12(20)6-8/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,20)/t8-,9+/m1/s1
• InChIKey: PCMUYHNFRBNORO-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2,3-difluoro-6-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2,3-difluoro-6-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(2,3-difluoro-6-methoxybenzoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.574433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88450694
• LogD (pH = 7.4): 0.88450444
• Log P: 0.884507
• 摩尔折射率: 74.2411 cm^3
• 极化性: 27.873785 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2