1-{5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 861838
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2[C@H]3CC[C@@H]2CNC3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C17H22N4O2/c1-11-2-3-12(8-15(11)20-7-6-19-17(20)23)16(22)21-13-4-5-14(21)10-18-9-13/h2-3,8,13-14,18H,4-7,9-10H2,1H3,(H,19,23)/t13-,14+
• InChIKey: RPFQGLXKKJFIOL-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-{5-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-2-methylphenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8136984
• LogD (pH = 7.4): -0.08230696
• Log P: 0.59444493
• 摩尔折射率: 87.1911 cm^3
• 极化性: 33.18469 Å^3
• 极化表面积: 64.68 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: 2
• Log P: -0.89
• LOG S: -2.04
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2