(1S,5R)-6-benzyl-3-(6-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 727308
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)[C@@H]2CN(c3nnc(cc3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-7-10-18(21-20-14)22-12-16-8-9-17(13-22)23(19(16)24)11-15-5-3-2-4-6-15/h2-7,10,16-17H,8-9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: OOQSSANVBLGMNG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(6-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(6-methylpyridazin-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(6-methyl-3-pyridazinyl)-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: 0
• LogD (pH = 5.5): 2.0594785
• LogD (pH = 7.4): 2.0913954
• Log P: 2.0918179
• 摩尔折射率: 95.2553 cm^3
• 极化性: 35.521477 Å^3
• 极化表面积: 49.33 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: 1.45
• LOG S: -2.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3