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

• ChemBase编号: 529410
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)N2CCCC2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O2/c23-17(16-5-1-2-8-19-16)21-11-14-6-7-15(13-21)22(12-14)18(24)20-9-3-4-10-20/h1-2,5,8,14-15H,3-4,6-7,9-13H2/t14-,15+/m0/s1
• InChIKey: LXQFJZKHAAIUHR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridine-2-carbonyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridine-2-carbonyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-pyridinylcarbonyl)-6-(1-pyrrolidinylcarbonyl)-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): 0.603104
• LogD (pH = 7.4): 0.6031201
• Log P: 0.60312027
• 摩尔折射率: 90.5547 cm^3
• 极化性: 34.547375 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.07
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1