methyl 2-oxo-8-{[4-(propan-2-yl)phenyl]methyl}-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 355725
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)C(C)C)C(=O)OC
• InChI: InChI=1S/C23H34N2O4/c1-5-14-29-25-21(26)15-20(22(27)28-4)23(25)10-12-24(13-11-23)16-18-6-8-19(9-7-18)17(2)3/h6-9,17,20H,5,10-16H2,1-4H3
• InChIKey: GRDNEBVMVHMXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-8-{[4-(propan-2-yl)phenyl]methyl}-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(4-isopropylphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(4-isopropylbenzyl)-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30429095
• LogD (pH = 7.4): 2.0661857
• Log P: 3.1191032
• 摩尔折射率: 112.7765 cm^3
• 极化性: 44.290535 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -5.18
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8