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

• ChemBase编号: 191300
• 分子式: C23H24N2O7
• 平均质量: 440.44586
• 单一同位素质量: 440.15835112
• SMILES: C12(C(=O)N(c3c2cccc3)CC(=O)OC)C(=C(OC2=C1C(=O)CC(C2)(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)CN1c2ccccc2C2(C1=O)C(=C(N)OC1=C2C(=O)CC(C1)(C)C)C(=O)OC
• InChI: InChI=1S/C23H24N2O7/c1-22(2)9-14(26)17-15(10-22)32-19(24)18(20(28)31-4)23(17)12-7-5-6-8-13(12)25(21(23)29)11-16(27)30-3/h5-8H,9-11,24H2,1-4H3
• InChIKey: ONYJINBQOXJSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-1'-(2-methoxy-2-oxoethyl)-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
• IUPAC传统名: methyl 2-amino-1'-(2-methoxy-2-oxoethyl)-7,7-dimethyl-2',5-dioxo-6,8-dihydrospiro[chromene-4,3'-indole]-3-carboxylate

登记号

• PubChem SID: 164247210
• PubChem CID: 3796200

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0538151
• LogD (pH = 7.4): 1.0544584
• Log P: 1.0544665
• 摩尔折射率: 123.2106 cm^3
• 极化性: 43.685177 Å^3
• 极化表面积: 125.23 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