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

• ChemBase编号: 653444
• 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)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O2/c23-17(15-4-3-7-19-10-15)21-11-14-5-6-16(13-21)22(12-14)18(24)20-8-1-2-9-20/h3-4,7,10,14,16H,1-2,5-6,8-9,11-13H2/t14-,16+/m0/s1
• InChIKey: NQRGNVRUPNFTBA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridine-3-carbonyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridine-3-carbonyl)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-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): 0.21233076
• LogD (pH = 7.4): 0.21720733
• Log P: 0.21726994
• 摩尔折射率: 90.9267 cm^3
• 极化性: 34.54251 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: 0.27
• LOG S: -3.13
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1