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

• ChemBase编号: 681773
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C24H30N2O4/c1-29-21-9-4-7-19(22(21)30-2)16-26-12-5-10-24(23(26)28)11-13-25(17-24)15-18-6-3-8-20(27)14-18/h3-4,6-9,14,27H,5,10-13,15-17H2,1-2H3
• InChIKey: ZGHNUVHHEDNXMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.65925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28481826
• LogD (pH = 7.4): 1.2428299
• Log P: 2.4414375
• 摩尔折射率: 116.7335 cm^3
• 极化性: 45.24959 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.77
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6