(1R,6S)-9-methyl-3-(4-methyl-2-phenylpyrimidine-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 324243
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)C)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-14-18(12-21-19(22-14)15-6-4-3-5-7-15)20(25)24-11-10-16-8-9-17(13-24)23(16)2/h3-7,12,16-17H,8-11,13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZACHRMBYDLOHBC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-(4-methyl-2-phenylpyrimidine-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-(4-methyl-2-phenylpyrimidine-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.695885
• LogD (pH = 7.4): 1.0789797
• Log P: 2.244528
• 摩尔折射率: 109.3936 cm^3
• 极化性: 38.221775 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2