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

• ChemBase编号: 769299
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H21F2N3O/c21-16-8-18(22)19(23-9-16)20(26)25-12-15-6-7-17(25)13-24(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15,17H,6-7,10-13H2/t15-,17+/m0/s1
• InChIKey: USWJYEQHMGAJBK-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11821596
• LogD (pH = 7.4): 1.8877463
• Log P: 2.866499
• 摩尔折射率: 95.3178 cm^3
• 极化性: 36.01559 Å^3
• 极化表面积: 36.44 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: 1.61
• LOG S: -3.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3