2-({16,17-dimethoxy-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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 216816
• 分子式: C29H28N4O6
• 平均质量: 528.55582
• 单一同位素质量: 528.20088464
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCN1C(=O)CCC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C29H28N4O6/c1-37-22-9-7-19-25(28(22)38-2)29(36)33-21-8-6-17(15-20(21)18-10-12-31-26(19)27(18)33)39-16-23(34)30-11-4-14-32-13-3-5-24(32)35/h6-10,12,15H,3-5,11,13-14,16H2,1-2H3,(H,30,34)
• InChIKey: DYFNIUCEETUDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({16,17-dimethoxy-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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-({16,17-dimethoxy-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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164272726
• PubChem CID: 16407011

理论计算性质

• Acid pKa: 15.012408
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0581675
• LogD (pH = 7.4): 1.0611925
• Log P: 1.0612313
• 摩尔折射率: 142.2064 cm^3
• 极化性: 58.222 Å^3
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds