methyl 1-ethoxy-8-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 638278
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CC1C(=O)Nc3c1cc(cc3)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CC1C(=O)Nc2c1cc(C)cc2)C(=O)OC
• InChI: InChI=1S/C23H29N3O6/c1-4-32-26-20(28)13-17(22(30)31-3)23(26)7-9-25(10-8-23)19(27)12-16-15-11-14(2)5-6-18(15)24-21(16)29/h5-6,11,16-17H,4,7-10,12-13H2,1-3H3,(H,24,29)
• InChIKey: XYMRXTWDQUBFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.872918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33012322
• LogD (pH = 7.4): 0.33012187
• Log P: 0.33012334
• 摩尔折射率: 116.5436 cm^3
• 极化性: 44.534218 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.56
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6