benzyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

• ChemBase编号: 356117
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N1[C@@H](C2=O)CCC1)OCc1ccccc1
• InChI: InChI=1S/C18H21N3O4/c22-16-14-7-4-8-20(14)17(23)15-11-19(9-10-21(15)16)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2/t14-,15-/m1/s1
• InChIKey: CKGMHFMFZLNZAB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• IUPAC传统名: benzyl (3R,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• 别名: benzyl (6aR,11aR)-6,11-dioxooctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-2(1H)-carboxylate

理论计算性质

JChem

• Acid pKa: 17.265759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48427385
• LogD (pH = 7.4): 0.48427385
• Log P: 0.48427385
• 摩尔折射率: 88.9895 cm^3
• 极化性: 34.61537 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.52
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3