methyl 1-ethoxy-2-oxo-8-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 668724
• 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)c1cc(N3C(=O)CCC3)ccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1cccc(c1)N1CCCC1=O)C(=O)OC
• InChI: InChI=1S/C23H29N3O6/c1-3-32-26-20(28)15-18(22(30)31-2)23(26)9-12-24(13-10-23)21(29)16-6-4-7-17(14-16)25-11-5-8-19(25)27/h4,6-7,14,18H,3,5,8-13,15H2,1-2H3
• InChIKey: LGSWHNRAHZAMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-2-oxo-8-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-2-oxo-8-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-2-oxo-8-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.03694657
• LogD (pH = 7.4): 0.036946695
• Log P: 0.0369467
• 摩尔折射率: 115.265 cm^3
• 极化性: 44.401314 Å^3
• 极化表面积: 96.46 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: 0
• Log P: -0.14
• LOG S: -3.62
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6