3-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 711395
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1[C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C21H28N4O3/c1-21(2)19(27)25(20(28)22-21)14-18(26)24-12-16-8-9-17(24)13-23(11-16)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,22,28)/t16-,17+/m1/s1
• InChIKey: SNRNOLYNDITUAA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-{2-[(1R*,5S*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.67128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0256748
• LogD (pH = 7.4): -0.33650807
• Log P: 1.0350574
• 摩尔折射率: 105.3343 cm^3
• 极化性: 40.93084 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: 1.58
• LOG S: -3.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4