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

• ChemBase编号: 747952
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)c1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)C[C@H](C1)O
• InChI: InChI=1S/C18H21N3O5/c1-26-13-4-2-3-11(7-13)16(23)19-5-6-20-15(10-19)18(25)21-9-12(22)8-14(21)17(20)24/h2-4,7,12,14-15,22H,5-6,8-10H2,1H3/t12-,14+,15-/m1/s1
• InChIKey: IDXDFZZDMTWNTE-VHDGCEQUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3106849
• LogD (pH = 7.4): -1.3106848
• Log P: -1.3106848
• 摩尔折射率: 91.2049 cm^3
• 极化性: 35.061325 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: 0.13
• LOG S: -0.33
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 1