7-[(2,3-dimethoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 840059
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(CC1)C1CCOCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C1CCOCC1
• InChI: InChI=1S/C22H32N2O4/c1-26-19-6-3-5-17(20(19)27-2)15-23-11-4-9-22(21(23)25)10-12-24(16-22)18-7-13-28-14-8-18/h3,5-6,18H,4,7-16H2,1-2H3
• InChIKey: QCAQJEVIPLLEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(tetrahydro-2H-pyran-4-yl)-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): -1.9750686
• LogD (pH = 7.4): -1.4342709
• Log P: 1.5123951
• 摩尔折射率: 108.6155 cm^3
• 极化性: 42.38962 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.13
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5