7-[(2,3-dimethoxyphenyl)methyl]-2-(3-methylpyrazin-2-yl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 865589
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2nccnc2C)CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)c1nccnc1C
• InChI: InChI=1S/C22H30N4O2/c1-17-21(24-11-10-23-17)26-13-9-22(16-26)8-5-12-25(15-22)14-18-6-4-7-19(27-2)20(18)28-3/h4,6-7,10-11H,5,8-9,12-16H2,1-3H3
• InChIKey: FEHBRMXKDLOSQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.19888847
• LogD (pH = 7.4): 1.5711291
• Log P: 2.3286855
• 摩尔折射率: 111.3984 cm^3
• 极化性: 42.710773 Å^3
• 极化表面积: 50.72 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: 2.76
• LOG S: -3.34
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5