methyl 1-ethoxy-2-oxo-8-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 705284
• 分子式: C24H31N3O6
• 平均质量: 457.51944
• 单一同位素质量: 457.22128573
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C24H31N3O6/c1-3-33-27-21(29)14-19(23(31)32-2)24(27)9-11-25(12-10-24)22(30)16-26-15-18(13-20(26)28)17-7-5-4-6-8-17/h4-8,18-19H,3,9-16H2,1-2H3
• InChIKey: DXURZJGHMLBDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.7734
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30183455
• LogD (pH = 7.4): -0.30183455
• Log P: -0.30183455
• 摩尔折射率: 118.8824 cm^3
• 极化性: 46.45336 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.48
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7