1-(2-{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}acetyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 200410
• 分子式: C30H29NO6
• 平均质量: 499.55436
• 单一同位素质量: 499.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C30H29NO6/c1-18-21-15-23-20-9-5-6-10-24(20)36-26(23)17-25(21)37-28(33)22(18)16-27(32)31-13-11-30(12-14-31,29(34)35)19-7-3-2-4-8-19/h2-4,7-8,15,17H,5-6,9-14,16H2,1H3,(H,34,35)
• InChIKey: XIOIDOAWNZVQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{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}acetyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{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}acetyl)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164256320
• PubChem CID: 1757809

理论计算性质

• Acid pKa: 3.8977444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7735674
• LogD (pH = 7.4): 1.1666839
• Log P: 4.381441
• 摩尔折射率: 137.4024 cm^3
• 极化性: 53.71128 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