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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 216928
• 分子式: C27H24N4O4
• 平均质量: 468.50386
• 单一同位素质量: 468.17975527
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCN1C(=O)CCC1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C27H24N4O4/c32-23(28-11-4-14-30-13-3-7-24(30)33)16-35-17-8-9-22-21(15-17)19-10-12-29-25-18-5-1-2-6-20(18)27(34)31(22)26(19)25/h1-2,5-6,8-10,12,15H,3-4,7,11,13-14,16H2,(H,28,32)
• InChIKey: BDRGZXPVCVZHII-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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164272838
• PubChem CID: 16407091

理论计算性质

• Acid pKa: 15.037803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3737179
• LogD (pH = 7.4): 1.3765377
• Log P: 1.3765737
• 摩尔折射率: 129.28 cm^3
• 极化性: 53.20771 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7
• 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