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

• ChemBase编号: 330616
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncccc3)ccc1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C26H29N5O3/c1-28-25(33)31(18-20-8-10-22(34-2)11-9-20)24(32)26(28)12-16-29(17-13-26)19-21-6-5-15-30(21)23-7-3-4-14-27-23/h3-11,14-15H,12-13,16-19H2,1-2H3
• InChIKey: CEFGUTRURVXTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-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: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-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): 0.001460533
• LogD (pH = 7.4): 1.7687476
• Log P: 2.8016648
• 摩尔折射率: 139.8053 cm^3
• 极化性: 49.74927 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: 2.25
• LOG S: -4.11
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5