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

• ChemBase编号: 544389
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1C)CN(C2)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-25-17-12-11-16(22(25)27)13-26(14-17)21-18-9-5-6-10-19(18)23-20(24-21)15-7-3-2-4-8-15/h2-10,16-17H,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: POGJWUCATGIKLH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(2-phenylquinazolin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(2-phenylquinazolin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(2-phenyl-4-quinazolinyl)-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): 4.2844567
• LogD (pH = 7.4): 4.3837843
• Log P: 4.3852115
• 摩尔折射率: 116.4984 cm^3
• 极化性: 41.982563 Å^3
• 极化表面积: 49.33 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: 2.46
• LOG S: -3.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2