2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 217112
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CC(NC(C1)(C)C)(C)C)ccn4)cccc3
• Canonical SMILES: O=C(NC1CC(C)(C)NC(C1)(C)C)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H30N4O3/c1-28(2)14-17(15-29(3,4)32-28)31-24(34)16-36-18-9-10-23-22(13-18)20-11-12-30-25-19-7-5-6-8-21(19)27(35)33(23)26(20)25/h5-13,17,32H,14-16H2,1-4H3,(H,31,34)
• InChIKey: SXSXSPKCYTVLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

登记号

• PubChem SID: 164273022
• PubChem CID: 16407237

理论计算性质

• Acid pKa: 15.1263895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3530376
• LogD (pH = 7.4): 0.086196475
• Log P: 2.8821337
• 摩尔折射率: 137.4994 cm^3
• 极化性: 57.268562 Å^3
• 极化表面积: 85.25 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

• 分类: Derivatives & analogs of Natural Compounds