methyl 2-amino-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

• ChemBase编号: 191367
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: C12(C(=C(OC3=C1C(=O)CCC3)N)C(=O)OC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: COC(=O)C1=C(N)OC2=C(C31C(=O)N(c1c3cccc1)C)C(=O)CCC2
• InChI: InChI=1S/C19H18N2O5/c1-21-11-7-4-3-6-10(11)19(18(21)24)14-12(22)8-5-9-13(14)26-16(20)15(19)17(23)25-2/h3-4,6-7H,5,8-9,20H2,1-2H3
• InChIKey: SUCKVQIDAWGDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
• IUPAC传统名: methyl 2-amino-1'-methyl-2',5-dioxo-7,8-dihydro-6H-spiro[chromene-4,3'-indole]-3-carboxylate

登记号

• PubChem SID: 164247277
• PubChem CID: 3777204

理论计算性质

• Acid pKa: 19.458559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84287053
• LogD (pH = 7.4): 0.84351474
• Log P: 0.84352297
• 摩尔折射率: 103.3332 cm^3
• 极化性: 35.51257 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 2
• 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