(3S)-2,3'-dioxo-1,2-dihydro-2'-azaspiro[indole-3,7'-tricyclo[6.3.1.04,12]dodecane]-1'(11'),4',8'(12'),9'-tetraene-5'-carboxylic acid

• ChemBase编号: 188886
• 分子式: C19H12N2O4
• 平均质量: 332.30958
• 单一同位素质量: 332.07970687
• SMILES: C12=C(C[C@]3(C(=O)Nc4c3cccc4)c3c2c(NC1=O)ccc3)C(=O)O
• Canonical SMILES: OC(=O)C1=C2C(=O)Nc3c2c([C@]2(C1)C(=O)Nc1c2cccc1)ccc3
• InChI: InChI=1S/C19H12N2O4/c22-16-14-9(17(23)24)8-19(11-5-3-7-13(20-16)15(11)14)10-4-1-2-6-12(10)21-18(19)25/h1-7H,8H2,(H,20,22)(H,21,25)(H,23,24)/t19-/m1/s1
• InChIKey: BMXOLQCTPIQVOD-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2,3'-dioxo-1,2-dihydro-2'-azaspiro[indole-3,7'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(11'),4',8'(12'),9'-tetraene-5'-carboxylic acid
• IUPAC传统名: (3S)-2,3'-dioxo-1H-2'-azaspiro[indole-3,7'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(11'),4',8'(12'),9'-tetraene-5'-carboxylic acid

登记号

• PubChem SID: 164244796
• PubChem CID: 686097

理论计算性质

• Acid pKa: 2.9128106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.63428897
• LogD (pH = 7.4): -1.5770366
• Log P: 1.9070944
• 摩尔折射率: 91.8092 cm^3
• 极化性: 33.37628 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds