1-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 205988
• 分子式: C31H33NO6
• 平均质量: 515.59682
• 单一同位素质量: 515.23078778
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C31H33NO6/c1-18-21-15-23-24(30(3,4)5)17-37-26(23)19(2)27(21)38-28(34)22(18)16-25(33)32-13-11-31(12-14-32,29(35)36)20-9-7-6-8-10-20/h6-10,15,17H,11-14,16H2,1-5H3,(H,35,36)
• InChIKey: NRVFGDRCPSGAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164261898
• PubChem CID: 1806403

理论计算性质

• 极化性: 56.281044 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
• Acid pKa: 3.8992946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6171918
• LogD (pH = 7.4): 2.0096133
• Log P: 5.2235713
• 摩尔折射率: 143.5958 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds