(2S)-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]-N-(oxolan-2-ylmethyl)pentanamide

• ChemBase编号: 210338
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCC1OCCC1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C25H32N4O4/c1-15(2)13-20(22(30)26-14-16-7-6-12-33-16)29-23(31)25(3)21-18(10-11-28(25)24(29)32)17-8-4-5-9-19(17)27-21/h4-5,8-9,15-16,20,27H,6-7,10-14H2,1-3H3,(H,26,30)/t16?,20-,25-/m0/s1
• InChIKey: XICLZARINLFOAF-HUPZQDCCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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]-N-(oxolan-2-ylmethyl)pentanamide
• IUPAC传统名: (2S)-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]-N-(oxolan-2-ylmethyl)pentanamide

登记号

• PubChem SID: 164266248
• PubChem CID: 16403243

理论计算性质

• Acid pKa: 14.820325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5611587
• LogD (pH = 7.4): 2.5611587
• Log P: 2.5611587
• 摩尔折射率: 123.41 cm^3
• 极化性: 48.965504 Å^3
• 极化表面积: 94.74 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