(1R,5R)-3-(pyridine-2-carbonyl)-6-[3-(1H-pyrrol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 619985
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCn1cccc1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CCCn1cccc1
• InChI: InChI=1S/C20H26N4O/c25-20(19-6-1-2-9-21-19)24-15-17-7-8-18(16-24)23(14-17)13-5-12-22-10-3-4-11-22/h1-4,6,9-11,17-18H,5,7-8,12-16H2/t17-,18-/m1/s1
• InChIKey: CGCWLFXGNAGMBB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyridine-2-carbonyl)-6-[3-(1H-pyrrol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyridine-2-carbonyl)-6-[3-(pyrrol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-pyridinylcarbonyl)-6-[3-(1H-pyrrol-1-yl)propyl]-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): -1.1613461
• LogD (pH = 7.4): 0.4478539
• Log P: 2.0218627
• 摩尔折射率: 98.8823 cm^3
• 极化性: 37.974613 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5