(1S,5R)-6-cyclopentanecarbonyl-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 361908
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)C2CCCC2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C19H25N3O2/c23-18(16-7-9-20-10-8-16)21-11-14-5-6-17(13-21)22(12-14)19(24)15-3-1-2-4-15/h7-10,14-15,17H,1-6,11-13H2/t14-,17+/m0/s1
• InChIKey: XPRASZIEROSBFD-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-cyclopentanecarbonyl-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-cyclopentanecarbonyl-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopentylcarbonyl)-3-isonicotinoyl-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): 1.3637472
• LogD (pH = 7.4): 1.3665634
• Log P: 1.3665994
• 摩尔折射率: 91.5168 cm^3
• 极化性: 35.232872 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.77
• LOG S: -2.25
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2