N-cyclopentyl-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: 202354
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC2CCCC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NC1CCCC1
• InChI: InChI=1S/C27H28N4O4/c1-27-23-18(20-15-17(35-2)11-12-21(20)29-23)13-14-30(27)26(34)31(25(27)33)22-10-6-5-9-19(22)24(32)28-16-7-3-4-8-16/h5-6,9-12,15-16,29H,3-4,7-8,13-14H2,1-2H3,(H,28,32)/t27-/m0/s1
• InChIKey: QXXGSMWDVORRRD-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-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-cyclopentyl-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: 164258264
• PubChem CID: 6570460

理论计算性质

• Acid pKa: 14.183048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3542836
• LogD (pH = 7.4): 3.3542838
• Log P: 3.354284
• 摩尔折射率: 130.8134 cm^3
• 极化性: 50.937405 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