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

• ChemBase编号: 663807
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: C1(=O)[C@H]2CN(Cc3nc(ccc3)C)C[C@@H](N1)CC2
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C14H19N3O/c1-10-3-2-4-12(15-10)8-17-7-11-5-6-13(9-17)16-14(11)18/h2-4,11,13H,5-9H2,1H3,(H,16,18)/t11-,13+/m1/s1
• InChIKey: ALCJTDXTWYIDIW-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7427602
• LogD (pH = 7.4): -0.029509429
• Log P: 0.4438059
• 摩尔折射率: 69.1611 cm^3
• 极化性: 27.20008 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.51
• LOG S: -0.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2