(1S,4S)-2-(3,4-difluorophenyl)-5-(2,6-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 588169
• 分子式: C20H18F2N2O4
• 平均质量: 388.3647264
• 单一同位素质量: 388.12346351
• SMILES: N1(C(=O)c2c(OC)cccc2OC)[C@@H]2C(=O)N([C@@H](C2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1ccc(c(c1)F)F)OC
• InChI: InChI=1S/C20H18F2N2O4/c1-27-16-4-3-5-17(28-2)18(16)20(26)23-10-12-9-15(23)19(25)24(12)11-6-7-13(21)14(22)8-11/h3-8,12,15H,9-10H2,1-2H3/t12-,15-/m0/s1
• InChIKey: BYHGBQQAAOHJQV-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3,4-difluorophenyl)-5-(2,6-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3,4-difluorophenyl)-5-(2,6-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3,4-difluorophenyl)-5-(2,6-dimethoxybenzoyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.151749
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.006284
• LogD (pH = 7.4): 2.006284
• Log P: 2.006284
• 摩尔折射率: 96.1097 cm^3
• 极化性: 36.229404 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.68
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2