methyl 8-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 332779
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1C)C)OC)C(=O)OC
• InChI: InChI=1S/C23H34N2O5/c1-6-13-30-25-21(26)14-19(22(27)29-5)23(25)9-11-24(12-10-23)15-18-7-8-20(28-4)17(3)16(18)2/h7-8,19H,6,9-15H2,1-5H3
• InChIKey: RVUORMLSMSCVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(4-methoxy-2,3-dimethylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16082339
• LogD (pH = 7.4): 1.5839746
• Log P: 2.7432656
• 摩尔折射率: 115.1313 cm^3
• 极化性: 44.90609 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.87
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8