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

• ChemBase编号: 822116
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(c2nccnc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-27-17-6-3-5-16(19(17)28-2)14-24-11-4-7-21(20(24)26)8-12-25(15-21)18-13-22-9-10-23-18/h3,5-6,9-10,13H,4,7-8,11-12,14-15H2,1-2H3
• InChIKey: OMEQIMCXYOQNPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6013308
• LogD (pH = 7.4): 1.6014405
• Log P: 1.601442
• 摩尔折射率: 106.6382 cm^3
• 极化性: 40.640976 Å^3
• 极化表面积: 67.79 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: 1.74
• LOG S: -3.19
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3