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

• ChemBase编号: 206208
• 分子式: C30H31NO6
• 平均质量: 501.57024
• 单一同位素质量: 501.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)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)occ1C(C)(C)C
• InChI: InChI=1S/C30H31NO6/c1-18-20-14-22-23(29(2,3)4)17-36-24(22)16-25(20)37-27(33)21(18)15-26(32)31-12-10-30(11-13-31,28(34)35)19-8-6-5-7-9-19/h5-9,14,16-17H,10-13,15H2,1-4H3,(H,34,35)
• InChIKey: MHNSBMNBIKCRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-tert-butyl-5-methyl-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-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164262118
• PubChem CID: 1807115

理论计算性质

• Acid pKa: 3.8977063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1022396
• LogD (pH = 7.4): 1.4953729
• Log P: 4.71015
• 摩尔折射率: 138.5546 cm^3
• 极化性: 54.515533 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