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

• ChemBase编号: 358013
• 分子式: C10H15N3O3
• 平均质量: 225.2444
• 单一同位素质量: 225.11134136
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCNC3
• Canonical SMILES: O[C@@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCNC1
• InChI: InChI=1S/C10H15N3O3/c14-6-3-7-9(15)12-2-1-11-4-8(12)10(16)13(7)5-6/h6-8,11,14H,1-5H2/t6-,7+,8-/m1/s1
• InChIKey: GICIYGWYWCBARB-GJMOJQLCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1895156
• LogD (pH = 7.4): -2.7836602
• Log P: -2.6171303
• 摩尔折射率: 54.5053 cm^3
• 极化性: 21.63252 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: 2.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 0