1-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 469780
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C18H22N4O3/c1-20-13-6-7-15(20)10-21(9-8-13)17(24)12-2-4-14(5-3-12)22-11-16(23)19-18(22)25/h2-5,13,15H,6-11H2,1H3,(H,19,23,25)/t13-,15+/m0/s1
• InChIKey: ONMRGWKFBNKVGZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}phenyl)imidazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.228128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.878492
• LogD (pH = 7.4): -1.188653
• Log P: -0.28788486
• 摩尔折射率: 92.3891 cm^3
• 极化性: 35.198124 Å^3
• 极化表面积: 72.96 Å^2