methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 822944
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(CC2)Cc1cc2c(OCC2)cc1
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)CCO2)C(=O)OC
• InChI: InChI=1S/C22H30N2O6/c1-27-11-12-30-24-20(25)14-18(21(26)28-2)22(24)6-8-23(9-7-22)15-16-3-4-19-17(13-16)5-10-29-19/h3-4,13,18H,5-12,14-15H2,1-2H3
• InChIKey: JTSYDVASOVMVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-dihydro-1-benzofuran-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8161383
• LogD (pH = 7.4): -0.042028606
• Log P: 0.8300054
• 摩尔折射率: 110.1294 cm^3
• 极化性: 43.140488 Å^3
• 极化表面积: 77.54 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: 1.1
• LOG S: -3.19
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8