methyl 8-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 552595
• 分子式: C22H29ClN2O6
• 平均质量: 452.92846
• 单一同位素质量: 452.17141434
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cc(OC)c(cc1Cl)OC)C(=O)OC
• InChI: InChI=1S/C22H29ClN2O6/c1-5-10-31-25-20(26)12-16(21(27)30-4)22(25)6-8-24(9-7-22)14-15-11-18(28-2)19(29-3)13-17(15)23/h5,11,13,16H,1,6-10,12,14H2,2-4H3
• InChIKey: CFYWKXYPADBNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(2-chloro-4,5-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22481
• LogD (pH = 7.4): 1.7647393
• Log P: 2.0147157
• 摩尔折射率: 116.207 cm^3
• 极化性: 45.58496 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.77
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 9