methyl 8-(1-benzofuran-2-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 372517
• 分子式: C22H28N2O6
• 平均质量: 416.46752
• 单一同位素质量: 416.19473663
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1cc2c(o1)cccc2)C(=O)OC
• InChI: InChI=1S/C22H28N2O6/c1-27-11-12-29-24-20(25)14-18(21(26)28-2)22(24)7-9-23(10-8-22)15-17-13-16-5-3-4-6-19(16)30-17/h3-6,13,18H,7-12,14-15H2,1-2H3
• InChIKey: ZBZPWBXYTGAZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8205931
• LogD (pH = 7.4): -0.06397626
• Log P: 1.0269127
• 摩尔折射率: 109.0752 cm^3
• 极化性: 43.9304 Å^3
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.63
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 8