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)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 201340
• 分子式: C31H31NO6
• 平均质量: 513.58094
• 单一同位素质量: 513.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C31H31NO6/c1-19-21(29(34)38-26-18-27-24(17-23(19)26)22-9-5-6-10-25(22)37-27)11-12-28(33)32-15-13-31(14-16-32,30(35)36)20-7-3-2-4-8-20/h2-4,7-8,17-18H,5-6,9-16H2,1H3,(H,35,36)
• InChIKey: UFSOZYKZIKZDGN-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)-4-phenylpiperidine-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)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164257250
• PubChem CID: 1759638

理论计算性质

• Acid pKa: 4.295644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5973563
• LogD (pH = 7.4): 1.859826
• Log P: 4.8260098
• 摩尔折射率: 142.0034 cm^3
• 极化性: 55.551662 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds