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

• ChemBase编号: 191665
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: C12(C(=C(OC3=C1C(=O)CC(C3)(C)C)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)CC(C2)(C)C
• InChI: InChI=1S/C21H22N2O5/c1-20(2)9-13(24)15-14(10-20)28-17(22)16(18(25)27-4)21(15)11-7-5-6-8-12(11)23(3)19(21)26/h5-8H,9-10,22H2,1-4H3
• InChIKey: GNHRBXVSWFFXNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247575
• PubChem CID: 3791251

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4299377
• LogD (pH = 7.4): 1.430581
• Log P: 1.4305892
• 摩尔折射率: 112.3569 cm^3
• 极化性: 39.178715 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