1-{2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 850672
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1c(N3C(=O)NC(=O)CC3)cccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccccc1N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-21(2)9-13-14-10-22(11-15(13)14)18(25)12-5-3-4-6-16(12)23-8-7-17(24)20-19(23)26/h3-6,13-15H,7-11H2,1-2H3,(H,20,24,26)/t13-,14-,15+
• InChIKey: DFOVDNMYIHPOBM-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-[2-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)phenyl]dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.135079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5592124
• LogD (pH = 7.4): -2.2898
• Log P: -0.3283094
• 摩尔折射率: 97.4997 cm^3
• 极化性: 37.034885 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.41
• LOG S: -1.05
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4