(2S)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-methylpentanoic acid

• ChemBase编号: 206230
• 分子式: C26H33NO6
• 平均质量: 455.54332
• 单一同位素质量: 455.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CC(C)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)C
• InChI: InChI=1S/C26H33NO6/c1-13(2)10-20(24(29)30)27-21(28)9-8-16-14(3)17-11-18-19(26(5,6)7)12-32-22(18)15(4)23(17)33-25(16)31/h11-13,20H,8-10H2,1-7H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: ZSHKRMKTZYJSTJ-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262140
• PubChem CID: 1807189

理论计算性质

• Acid pKa: 3.6059232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0927188
• LogD (pH = 7.4): 1.6414186
• Log P: 4.9823923
• 摩尔折射率: 124.5743 cm^3
• 极化性: 49.26528 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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