3-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid

• ChemBase编号: 200792
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCC(=O)O
• InChI: InChI=1S/C22H23NO6/c1-12-13(6-7-20(24)23-9-8-21(25)26)22(27)29-18-11-19-16(10-15(12)18)14-4-2-3-5-17(14)28-19/h10-11H,2-9H2,1H3,(H,23,24)(H,25,26)
• InChIKey: FHJNWRVBBJDQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid
• IUPAC传统名: 3-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoic acid

登记号

• PubChem SID: 164256702
• PubChem CID: 1805558

理论计算性质

• Acid pKa: 3.7979562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85021037
• LogD (pH = 7.4): -0.7089287
• Log P: 2.5544012
• 摩尔折射率: 104.9128 cm^3
• 极化性: 41.1898 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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