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

• ChemBase编号: 737983
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)c1sccc1)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C15H17N3O4S/c19-9-6-10-13(20)17-4-3-16(15(22)12-2-1-5-23-12)8-11(17)14(21)18(10)7-9/h1-2,5,9-11,19H,3-4,6-8H2/t9-,10+,11-/m1/s1
• InChIKey: CKHVRFKLYNUTBP-OUAUKWLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2401322
• LogD (pH = 7.4): -1.2401322
• Log P: -1.2401322
• 摩尔折射率: 81.6316 cm^3
• 极化性: 31.283926 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: -0.31
• LOG S: -0.47
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1