(1S,5R)-6-methyl-3-(2-methylpyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 660790
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)c1cc(ncc1)C)C
• Canonical SMILES: Cc1nccc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C14H19N3O/c1-10-7-12(5-6-15-10)17-8-11-3-4-13(9-17)16(2)14(11)18/h5-7,11,13H,3-4,8-9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: NRVAOWACLOZEME-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(2-methylpyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(2-methylpyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(2-methylpyridin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69524395
• LogD (pH = 7.4): -0.49861
• Log P: 0.7526572
• 摩尔折射率: 70.4659 cm^3
• 极化性: 26.813345 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1