1,4-dimethyl-9-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 543477
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(CN2CCC3(N(CCN(C3)C)C)CC2)ccc1)c1nccc(c1)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cccn1c1nccc(c1)C)C
• InChI: InChI=1S/C21H31N5/c1-18-6-9-22-20(15-18)26-10-4-5-19(26)16-25-11-7-21(8-12-25)17-23(2)13-14-24(21)3/h4-6,9-10,15H,7-8,11-14,16-17H2,1-3H3
• InChIKey: OVZUEJNMZKYTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2995696
• LogD (pH = 7.4): -0.1029222
• Log P: 2.4840631
• 摩尔折射率: 118.8192 cm^3
• 极化性: 41.908806 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.14
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3