7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 830025
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CCOC)CC1
• Canonical SMILES: COCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H30N2O5/c1-26-13-8-18(24)23-12-10-21(15-23)9-5-11-22(20(21)25)14-16-6-4-7-17(27-2)19(16)28-3/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: FDMQJKUIWSSPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84099436
• LogD (pH = 7.4): 0.8409946
• Log P: 0.8409946
• 摩尔折射率: 105.564 cm^3
• 极化性: 40.987076 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.06
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7