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

• ChemBase编号: 567997
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc2c(OCC2)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)CCO2)C(=O)OC
• InChI: InChI=1S/C22H28N2O5/c1-3-11-29-24-20(25)14-18(21(26)27-2)22(24)7-9-23(10-8-22)15-16-4-5-19-17(13-16)6-12-28-19/h3-5,13,18H,1,6-12,14-15H2,2H3
• InChIKey: KHOOCFRCBINJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-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: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0379127
• LogD (pH = 7.4): 0.7361969
• Log P: 1.6082307
• 摩尔折射率: 108.2486 cm^3
• 极化性: 42.175514 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: 1.92
• LOG S: -3.76
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7