(1R,5R)-6-[(2,5-difluorophenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 392656
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(ccc(c3)F)F)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)F
• InChI: InChI=1S/C20H21F2N3O/c21-17-4-6-19(22)16(8-17)12-24-10-14-3-5-18(24)13-25(11-14)20(26)15-2-1-7-23-9-15/h1-2,4,6-9,14,18H,3,5,10-13H2/t14-,18-/m1/s1
• InChIKey: CUXRFHZCXBBYLO-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,5-difluorophenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2,5-difluorophenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,5-difluorobenzyl)-3-(3-pyridinylcarbonyl)-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): 1.2314726
• LogD (pH = 7.4): 2.39767
• Log P: 2.4806485
• 摩尔折射率: 95.6898 cm^3
• 极化性: 36.007393 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: 1.63
• LOG S: -3.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3