5-phenyl-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentan-1-one

• ChemBase编号: 667151
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCCCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCCCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-23(12-5-4-10-19-8-2-1-3-9-19)27-17-20-13-14-21(27)18-26(16-20)24(29)22-11-6-7-15-25-22/h1-3,6-9,11,15,20-21H,4-5,10,12-14,16-18H2/t20-,21+/m0/s1
• InChIKey: IQKRAEFEFSWOLL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentan-1-one
• IUPAC传统名: 5-phenyl-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pentan-1-one
• 别名: (1S*,5R*)-6-(5-phenylpentanoyl)-3-(pyridin-2-ylcarbonyl)-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): 3.2515457
• LogD (pH = 7.4): 3.2515619
• Log P: 3.251562
• 摩尔折射率: 113.0685 cm^3
• 极化性: 43.63577 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6