(2S)-N-benzyl-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

• ChemBase编号: 210422
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C27H30N4O3/c1-17(2)15-22(24(32)28-16-18-9-5-4-6-10-18)31-25(33)27(3)23-20(13-14-30(27)26(31)34)19-11-7-8-12-21(19)29-23/h4-12,17,22,29H,13-16H2,1-3H3,(H,28,32)/t22-,27-/m0/s1
• InChIKey: QGQMENXPHIJVJM-CUNXSJBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-benzyl-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
• IUPAC传统名: (2S)-N-benzyl-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

登记号

• PubChem SID: 164266332
• PubChem CID: 16403289

理论计算性质

• Acid pKa: 14.810691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8670428
• LogD (pH = 7.4): 3.8670428
• Log P: 3.8670428
• 摩尔折射率: 129.7679 cm^3
• 极化性: 51.22516 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds