(3E)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one

• ChemBase编号: 838586
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)C/C=C/C)C[C@H](C1)CC2
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H23N3O2/c1-2-3-6-17(22)21-12-14-7-8-16(21)13-20(11-14)18(23)15-5-4-9-19-10-15/h2-5,9-10,14,16H,6-8,11-13H2,1H3/b3-2+/t14-,16+/m0/s1
• InChIKey: OFSGPRCVIGABLC-OZRQEOMLSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]pent-3-en-1-one
• 别名: (1S*,5R*)-6-[(3E)-3-pentenoyl]-3-(3-pyridinylcarbonyl)-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): 0.9204784
• LogD (pH = 7.4): 0.9253548
• Log P: 0.9254174
• 摩尔折射率: 89.8611 cm^3
• 极化性: 33.875282 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3