N-cyclopropyl-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]benzamide

• ChemBase编号: 203121
• 分子式: C24H22N4O3
• 平均质量: 414.45648
• 单一同位素质量: 414.16919058
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC2CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CC1
• InChI: InChI=1S/C24H22N4O3/c1-24-20-16(15-6-2-4-8-18(15)26-20)12-13-27(24)23(31)28(22(24)30)19-9-5-3-7-17(19)21(29)25-14-10-11-14/h2-9,14,26H,10-13H2,1H3,(H,25,29)/t24-/m0/s1
• InChIKey: LDDUBPASZDDYBY-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-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]benzamide
• IUPAC传统名: N-cyclopropyl-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]benzamide

登记号

• PubChem SID: 164259031
• PubChem CID: 6571005

理论计算性质

• Acid pKa: 14.149524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6228178
• LogD (pH = 7.4): 2.6228178
• Log P: 2.622818
• 摩尔折射率: 115.1482 cm^3
• 极化性: 44.734985 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 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