1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-methoxypropan-1-one

• ChemBase编号: 606078
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCOC)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H32N2O4/c1-25-13-8-19(24)23-12-10-21(16-23)9-5-11-22(15-21)14-17-6-4-7-18(26-2)20(17)27-3/h4,6-7H,5,8-16H2,1-3H3
• InChIKey: DBBQRAPKZRHYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-methoxypropan-1-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(3-methoxypropanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1036342
• LogD (pH = 7.4): 0.6671987
• Log P: 1.4368678
• 摩尔折射率: 105.7327 cm^3
• 极化性: 41.275387 Å^3
• 极化表面积: 51.24 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: 1.97
• LOG S: -1.37
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4