1-(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}propanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 200841
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H27NO6/c1-14-16(6-7-23(27)26-10-8-15(9-11-26)24(28)29)25(30)32-21-13-22-19(12-18(14)21)17-4-2-3-5-20(17)31-22/h12-13,15H,2-11H2,1H3,(H,28,29)
• InChIKey: BMLWBZAVQVXKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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}propanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(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}propanoyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164256751
• PubChem CID: 1805735

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9471979
• LogD (pH = 7.4): 0.20124494
• Log P: 3.1361916
• 摩尔折射率: 117.4074 cm^3
• 极化性: 45.977955 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 4
• 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