2-[(2S)-12-methoxy-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-(3-methylbutyl)benzamide

• ChemBase编号: 202797
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCC(C)C
• InChI: InChI=1S/C27H30N4O4/c1-16(2)11-13-28-24(32)19-7-5-6-8-22(19)31-25(33)27(3)23-18(12-14-30(27)26(31)34)20-15-17(35-4)9-10-21(20)29-23/h5-10,15-16,29H,11-14H2,1-4H3,(H,28,32)/t27-/m0/s1
• InChIKey: ZONPKIDOFKYAQZ-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-12-methoxy-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-(3-methylbutyl)benzamide
• IUPAC传统名: 2-[(2S)-12-methoxy-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-(3-methylbutyl)benzamide

登记号

• PubChem SID: 164258707
• PubChem CID: 16400362

理论计算性质

• Acid pKa: 14.08804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6105
• LogD (pH = 7.4): 3.6105
• Log P: 3.6105003
• 摩尔折射率: 132.8224 cm^3
• 极化性: 51.664314 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds