(1S,6R)-3-methyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 511209
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(Cc2n(ccn2)C)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1nccn1C
• InChI: InChI=1S/C13H20N4O/c1-15-6-5-14-12(15)9-17-10-3-4-11(17)8-16(2)13(18)7-10/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: ILMFWNSPBSKYKA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[(1-methyl-1H-imidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3481517
• LogD (pH = 7.4): -0.7255207
• Log P: -0.1977727
• 摩尔折射率: 69.0912 cm^3
• 极化性: 26.75909 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.17
• LOG S: -2.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2