14-cyclopentyl-5,6-dihydroxy-10-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase编号: 227506
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2C(C)C)oc2c1ccc(c2O)O
• Canonical SMILES: CC(c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C20H21N3O4/c1-9(2)13-14-19(23(22-20(14)26)10-5-3-4-6-10)21-15-11-7-8-12(24)16(25)17(11)27-18(13)15/h7-10,24-25H,3-6H2,1-2H3,(H,22,26)
• InChIKey: PXPQRFYCXBVICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclopentyl-5,6-dihydroxy-10-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC传统名: 14-cyclopentyl-5,6-dihydroxy-10-isopropyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

登记号

• PubChem SID: 164283416
• PubChem CID: 71754636

理论计算性质

• Acid pKa: 7.144778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.9219148
• LogD (pH = 7.4): 3.4928548
• Log P: 3.9329767
• 摩尔折射率: 110.0835 cm^3
• 极化性: 39.707165 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 2
• 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