(3S,6S)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

• ChemBase编号: 129752
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: O=C1N[C@H](C(=O)N(/C(=C/c2ccccc2)/C(=O)NCC(=O)N(C)[C@H]1C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C
• InChI: InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/t15-,17-/m0/s1
• InChIKey: SIIRBDOFKDACOK-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,6S)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone
• IUPAC传统名: (3S,6S)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone
• 别名: Tentoxin

登记号

• CAS号: 28540-82-1
• PubChem SID: 162224041
• PubChem CID: 6442695; 5281143
• Chemspider ID: 4444584
• 维基百科标题: Tentoxin

理论计算性质

• Acid pKa: 11.282122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5455764
• LogD (pH = 7.4): 0.5455305
• Log P: 0.54558104
• 摩尔折射率: 114.3502 cm^3
• 极化性: 43.752758 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172–175 °C