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)propanamide

• ChemBase编号: 217402
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NC1CC(NC(C1)(C)C)(C)C)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NC1CC(C)(C)NC(C1)(C)C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C30H32N4O3/c1-17(27(35)32-18-15-29(2,3)33-30(4,5)16-18)37-19-10-11-24-23(14-19)21-12-13-31-25-20-8-6-7-9-22(20)28(36)34(24)26(21)25/h6-14,17-18,33H,15-16H2,1-5H3,(H,32,35)
• InChIKey: UBYYFXMOIJUGEB-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164273312
• PubChem CID: 16407445

理论计算性质

• Acid pKa: 15.116616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21574786
• LogD (pH = 7.4): 0.6549642
• Log P: 3.450898
• 摩尔折射率: 141.9933 cm^3
• 极化性: 59.115055 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