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

• ChemBase编号: 790624
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)Oc1ccccc1)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CCC1)Oc1ccccc1
• InChI: InChI=1S/C17H19N3O4/c21-15-13-7-4-8-19(13)16(22)14-11-18(9-10-20(14)15)17(23)24-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
• InChIKey: HZTMSHRLIRHWGX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (3S,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• IUPAC传统名: phenyl (3S,9R)-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxylate
• 别名: phenyl (6aS,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: 17.265318
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4177592
• LogD (pH = 7.4): 0.4177592
• Log P: 0.4177592
• 摩尔折射率: 84.1545 cm^3
• 极化性: 32.768257 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -0.56
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2