3-(2-{[3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

• ChemBase编号: 129619
• 分子式: C33H48N4O6
• 平均质量: 596.75742
• 单一同位素质量: 596.35738528
• SMILES: CC[C@@H]1[C@H](C(=O)N[C@H]1Cc1c(c(c([nH]1)Cc1c(c(c([nH]1)C[C@H]1[C@@H]([C@H](C(=O)N1)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
• Canonical SMILES: CC[C@H]1C(=O)N[C@H]([C@@H]1C)Cc1[nH]c(c(c1C)CCC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)C)C[C@@H]1NC(=O)[C@@H]([C@H]1CC)C
• InChI: InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t16-,19-,20-,21-,26+,27+/m1/s1
• InChIKey: VKGRRZVYCXLHII-OLFWPHQKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
• IUPAC传统名: (-)-stercobilinogen
• 别名: Fecal urobilinogen; Stercobilinogen

登记号

• CAS号: 17095-63-5
• PubChem SID: 162223909
• PubChem CID: 9548718
• 医学主题词(MeSH): Stercobilinogen
• 维基百科标题: Stercobilinogen

理论计算性质

• Acid pKa: 4.046466
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): 1.6395602
• LogD (pH = 7.4): -1.8557544
• Log P: 3.9994254
• 摩尔折射率: 164.9772 cm^3
• 极化性: 63.15671 Å^3
• 极化表面积: 164.38 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false