phenyl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate

• ChemBase编号: 398653
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)Oc1ccccc1)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C17H19N3O5/c21-11-8-13-15(22)19-7-6-18(10-14(19)16(23)20(13)9-11)17(24)25-12-4-2-1-3-5-12/h1-5,11,13-14,21H,6-10H2/t11-,13+,14-/m1/s1
• InChIKey: HBNVOSWABZJIEX-KWCYVHTRSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• IUPAC传统名: phenyl (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• 别名: phenyl (6aS,8R,11aR)-8-hydroxy-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: 14.795146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72993845
• LogD (pH = 7.4): -0.72993845
• Log P: -0.7299384
• 摩尔折射率: 85.4724 cm^3
• 极化性: 33.43667 Å^3
• 极化表面积: 90.39 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.07
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 2