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

• ChemBase编号: 745106
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c23-17(15-3-5-19-6-4-15)21-11-14-1-2-16(13-21)22(12-14)18(24)20-7-9-25-10-8-20/h3-6,14,16H,1-2,7-13H2/t14-,16+/m0/s1
• InChIKey: YERJFKHUYUUGHI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(4-morpholinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40987825
• LogD (pH = 7.4): -0.407064
• Log P: -0.40702796
• 摩尔折射率: 92.4602 cm^3
• 极化性: 35.262806 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.34
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 1