(3S,9R)-11-(4-ethylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 726594
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CCC1
• InChI: InChI=1S/C19H23N3O3/c1-2-13-5-7-14(8-6-13)17(23)20-10-11-22-16(12-20)19(25)21-9-3-4-15(21)18(22)24/h5-8,15-16H,2-4,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: RIBPKSRATXYMIO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9R)-11-(4-ethylbenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,9R)-11-(4-ethylbenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,11aR)-2-(4-ethylbenzoyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.334558
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.952674
• LogD (pH = 7.4): 0.9526741
• Log P: 0.9526741
• 摩尔折射率: 93.066 cm^3
• 极化性: 35.442482 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -0.85
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1