methyl 8-[2-(dimethylamino)benzoyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 850227
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(C(=O)c1c(N(C)C)cccc1)CC2
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(=O)c1ccccc1N(C)C)C(=O)OC
• InChI: InChI=1S/C20H27N3O5/c1-21(2)16-8-6-5-7-14(16)18(25)22-11-9-20(10-12-22)15(19(26)27-3)13-17(24)23(20)28-4/h5-8,15H,9-13H2,1-4H3
• InChIKey: KWHQRRLXGMGNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[2-(dimethylamino)benzoyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[2-(dimethylamino)benzoyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[2-(dimethylamino)benzoyl]-1-methoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45906776
• LogD (pH = 7.4): 0.45939898
• Log P: 0.4594032
• 摩尔折射率: 104.0708 cm^3
• 极化性: 39.520752 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.32
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5