2-(1,3-dihydroxypropan-2-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 532876
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(CO)CO)CC1
• Canonical SMILES: OCC(N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1OC)OC)CO
• InChI: InChI=1S/C20H30N2O5/c1-26-17-6-3-5-15(18(17)27-2)11-21-9-4-7-20(19(21)25)8-10-22(14-20)16(12-23)13-24/h3,5-6,16,23-24H,4,7-14H2,1-2H3
• InChIKey: AEAYBIVDEUYKMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dihydroxypropan-2-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1,3-dihydroxypropan-2-yl)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-[2-hydroxy-1-(hydroxymethyl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.73807
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1152184
• LogD (pH = 7.4): -1.7288702
• Log P: 0.23077214
• 摩尔折射率: 102.3948 cm^3
• 极化性: 40.0042 Å^3
• 极化表面积: 82.47 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7