[(2-{[(2R,5S)-5-{3-[(diaminomethylidene)amino]propyl}-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl}hydrazin-1-yl)methylidene]urea

• ChemBase编号: 129695
• 分子式: C13H25N9O3
• 平均质量: 355.3961
• 单一同位素质量: 355.20803571
• SMILES: O=C1N(C)[C@@H](C(=O)N[C@H](C1)CCCN=C(N)N)CNN/C=N/C(=O)N
• Canonical SMILES: NC(=NCCC[C@@H]1NC(=O)[C@H](N(C(=O)C1)C)CNN/C=N/C(=O)N)N
• InChI: InChI=1S/C13H25N9O3/c1-22-9(6-19-20-7-18-13(16)25)11(24)21-8(5-10(22)23)3-2-4-17-12(14)15/h7-9,19H,2-6H2,1H3,(H,21,24)(H4,14,15,17)(H3,16,18,20,25)/t8-,9+/m0/s1
• InChIKey: PNFFUPQADHHLMN-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: [(2-{[(2R,5S)-5-{3-[(diaminomethylidene)amino]propyl}-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl}hydrazin-1-yl)methylidene]urea
• IUPAC传统名: (2-{[(2R,5S)-5-{3-[(diaminomethylidene)amino]propyl}-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl}hydrazin-1-yl)methylideneurea
• 别名: TAN-1057 C

登记号

• CAS号: 128126-46-5
• PubChem SID: 162223984
• PubChem CID: 9576889
• Chemspider ID: 7851330
• 维基百科标题: TAN-1057_C

理论计算性质

• Acid pKa: 13.440502
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -6.5086036
• LogD (pH = 7.4): -6.47204
• Log P: -4.0712104
• 摩尔折射率: 110.0328 cm^3
• 极化性: 34.045597 Å^3
• 极化表面积: 193.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false