(1S,5R)-6-benzyl-3-(3,5-difluoropyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 649932
• 分子式: C20H19F2N3O2
• 平均质量: 371.3805664
• 单一同位素质量: 371.1445333
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc(cc3F)F)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C20H19F2N3O2/c21-15-8-17(22)18(23-9-15)20(27)24-11-14-6-7-16(12-24)25(19(14)26)10-13-4-2-1-3-5-13/h1-5,8-9,14,16H,6-7,10-12H2/t14-,16+/m0/s1
• InChIKey: KOGRYGDDGAPCLT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(3,5-difluoropyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(3,5-difluoropyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(3,5-difluoro-2-pyridinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2069628
• LogD (pH = 7.4): 2.2069628
• Log P: 2.2069628
• 摩尔折射率: 94.991 cm^3
• 极化性: 35.767143 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3