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

• ChemBase编号: 573797
• 分子式: C17H17Cl2N3O4
• 平均质量: 398.24058
• 单一同位素质量: 397.0596114
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)c1cc(cc(c1)Cl)Cl)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C17H17Cl2N3O4/c18-10-3-9(4-11(19)5-10)15(24)20-1-2-21-14(8-20)17(26)22-7-12(23)6-13(22)16(21)25/h3-5,12-14,23H,1-2,6-8H2/t12-,13+,14-/m1/s1
• InChIKey: BEITVZWAJOZVHI-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-(3,5-dichlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-(3,5-dichlorobenzoyl)-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-(3,5-dichlorobenzoyl)-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: 14.795375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05507572
• LogD (pH = 7.4): 0.055075772
• Log P: 0.055075787
• 摩尔折射率: 94.3513 cm^3
• 极化性: 36.40003 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 1.44
• LOG S: -1.88
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1