1-(2-methoxyethyl)-3-methyl-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 611630
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncccc3)ccc1)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C21H27N5O3/c1-23-19(27)21(26(20(23)28)14-15-29-2)8-12-24(13-9-21)16-17-6-5-11-25(17)18-7-3-4-10-22-18/h3-7,10-11H,8-9,12-16H2,1-2H3
• InChIKey: UWSRSGSTMWGPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5828716
• LogD (pH = 7.4): 0.18784812
• Log P: 1.1878874
• 摩尔折射率: 119.773 cm^3
• 极化性: 42.031727 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.24
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5