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

• ChemBase编号: 657788
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)Nc1ccccc1)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H20N4O4/c22-12-8-13-15(23)20-7-6-19(10-14(20)16(24)21(13)9-12)17(25)18-11-4-2-1-3-5-11/h1-5,12-14,22H,6-10H2,(H,18,25)/t12-,13+,14-/m1/s1
• InChIKey: FUIXEAWZBCMVEQ-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-2,8-dioxo-N-phenyl-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxamide
• IUPAC传统名: (3S,5R,9R)-5-hydroxy-2,8-dioxo-N-phenyl-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxamide
• 别名: (6aS,8R,11aR)-8-hydroxy-6,11-dioxo-N-phenyloctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.386887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.099489
• LogD (pH = 7.4): -1.0994895
• Log P: -1.099489
• 摩尔折射率: 89.203 cm^3
• 极化性: 33.865337 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -1.07
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 1