3-(3-{2,7-dimethyl-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: 200333
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCC(=O)O
• InChI: InChI=1S/C23H25NO6/c1-12-14(7-8-19(25)24-10-9-20(26)27)23(28)30-21-13(2)22-17(11-16(12)21)15-5-3-4-6-18(15)29-22/h11H,3-10H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: AEVSCGYGTFUZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2,7-dimethyl-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-{2,7-dimethyl-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: 164256243
• PubChem CID: 1757603

理论计算性质

• Acid pKa: 3.8002343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3658322
• LogD (pH = 7.4): -0.19446228
• Log P: 3.0678225
• 摩尔折射率: 109.954 cm^3
• 极化性: 42.951878 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