methyl 1-ethoxy-8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 315841
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cc(C)c(cc1C)OC)C(=O)OC
• InChI: InChI=1S/C22H32N2O5/c1-6-29-24-20(25)13-18(21(26)28-5)22(24)7-9-23(10-8-22)14-17-11-16(3)19(27-4)12-15(17)2/h11-12,18H,6-10,13-14H2,1-5H3
• InChIKey: VXNLIRJYJQMGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-(4-methoxy-2,5-dimethylbenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68098116
• LogD (pH = 7.4): 1.0643842
• Log P: 2.2207432
• 摩尔折射率: 110.6073 cm^3
• 极化性: 43.06883 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: 2.54
• LOG S: -4.32
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7