N-cyclopropyl-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]benzamide

• ChemBase编号: 202647
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC2CC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NC1CC1
• InChI: InChI=1S/C25H24N4O4/c1-25-21-16(18-13-15(33-2)9-10-19(18)27-21)11-12-28(25)24(32)29(23(25)31)20-6-4-3-5-17(20)22(30)26-14-7-8-14/h3-6,9-10,13-14,27H,7-8,11-12H2,1-2H3,(H,26,30)/t25-/m0/s1
• InChIKey: UTBKEHPWGIBUBI-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258557
• PubChem CID: 6570632

理论计算性质

• Acid pKa: 14.1830225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4651465
• LogD (pH = 7.4): 2.4651465
• Log P: 2.4651465
• 摩尔折射率: 121.6114 cm^3
• 极化性: 47.25781 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4
• 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