methyl 4-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate

• ChemBase编号: 642855
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)CCC(=O)OC)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C22H32N2O5/c1-27-18-7-4-6-17(21(18)29-3)14-23-12-5-10-22(15-23)11-13-24(16-22)19(25)8-9-20(26)28-2/h4,6-7H,5,8-16H2,1-3H3
• InChIKey: KYHPELVTPQUKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-oxobutanoate
• 别名: methyl 4-[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1957686
• LogD (pH = 7.4): 0.57506436
• Log P: 1.3447335
• 摩尔折射率: 110.2423 cm^3
• 极化性: 43.204643 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: 2.25
• LOG S: -2.17
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5