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

• ChemBase编号: 406597
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cc2c(o1)cccc2)C(=O)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-12-28-24-20(25)14-18(21(26)27-2)22(24)8-10-23(11-9-22)15-17-13-16-6-4-5-7-19(16)29-17/h3-7,13,18H,1,8-12,14-15H2,2H3
• InChIKey: GYOKMBQOKSIKHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.7142492
• Log P: 1.805138
• 摩尔折射率: 107.1944 cm^3
• 极化性: 42.97951 Å^3
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.858414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0423677

Provided by Chembridge

• Log P: 2.45
• LOG S: -4.2
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0