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

• ChemBase编号: 474304
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1ccccc1)CCN(CC2)Cc1cc2c(OCC2)cc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)CCO2)OCc1ccccc1
• InChI: InChI=1S/C26H30N2O5/c1-31-25(30)22-16-24(29)28(33-18-19-5-3-2-4-6-19)26(22)10-12-27(13-11-26)17-20-7-8-23-21(15-20)9-14-32-23/h2-8,15,22H,9-14,16-18H2,1H3
• InChIKey: FMBIWZYJLPNCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(benzyloxy)-8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(benzyloxy)-8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(benzyloxy)-8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.044689488
• LogD (pH = 7.4): 1.7294202
• Log P: 2.601454
• 摩尔折射率: 123.6985 cm^3
• 极化性: 48.308174 Å^3
• 极化表面积: 68.31 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: 2.87
• LOG S: -4.93
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7