(1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 827402
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccnc1N)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)7-9-22-16-6-5-15(18(22)23)11-21(12-16)10-14-4-3-8-20-17(14)19/h3-4,7-8,15-16H,5-6,9-12H2,1-2H3,(H2,19,20)/t15-,16+/m0/s1
• InChIKey: BXDGBPASPRKOLB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-amino-3-pyridinyl)methyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74862283
• LogD (pH = 7.4): 1.022611
• Log P: 1.5814176
• 摩尔折射率: 94.1206 cm^3
• 极化性: 35.54311 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.12
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4