3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

• ChemBase编号: 215999
• 分子式: C21H23N3O6
• 平均质量: 413.42382
• 单一同位素质量: 413.15868547
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1N[C@]2([C@@H]3[C@H]1C(=O)N(C3=O)CC1CCCO1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H23N3O6/c25-15(26)8-7-14-16-17(19(28)24(18(16)27)10-11-4-3-9-30-11)21(23-14)12-5-1-2-6-13(12)22-20(21)29/h1-2,5-6,11,14,16-17,23H,3-4,7-10H2,(H,22,29)(H,25,26)/t11?,14-,16-,17+,21+/m0/s1
• InChIKey: GNLTUOHPRFHECA-IVQZSHPJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid
• IUPAC传统名: 3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanoic acid

登记号

• PubChem SID: 164271909
• PubChem CID: 16406483

理论计算性质

• Acid pKa: 3.5093012
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4408102
• LogD (pH = 7.4): -2.4933906
• Log P: -2.4399796
• 摩尔折射率: 104.1377 cm^3
• 极化性: 40.365932 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 5
• 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