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

• ChemBase编号: 711864
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)NCc1ccccc1)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H22N4O4/c23-13-8-14-16(24)21-7-6-20(11-15(21)17(25)22(14)10-13)18(26)19-9-12-4-2-1-3-5-12/h1-5,13-15,23H,6-11H2,(H,19,26)/t13-,14+,15-/m1/s1
• InChIKey: ZTPICUPHVGJVGM-QLFBSQMISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3925843
• LogD (pH = 7.4): -1.3925843
• Log P: -1.3925843
• 摩尔折射率: 92.2572 cm^3
• 极化性: 35.703094 Å^3
• 极化表面积: 93.19 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: 2
• Log P: 0.52
• LOG S: -1.23
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 2