8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 763673
• 分子式: C26H28ClN5O3
• 平均质量: 493.98522
• 单一同位素质量: 493.18806746
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccn1c1ccc(cn1)Cl)C
• InChI: InChI=1S/C26H28ClN5O3/c1-29-25(34)32(17-19-5-8-22(35-2)9-6-19)24(33)26(29)11-14-30(15-12-26)18-21-4-3-13-31(21)23-10-7-20(27)16-28-23/h3-10,13,16H,11-12,14-15,17-18H2,1-2H3
• InChIKey: JUJNRFMBOJBQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-(4-methoxybenzyl)-1-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): 0.66772074
• LogD (pH = 7.4): 2.4381182
• Log P: 3.4057095
• 摩尔折射率: 144.6101 cm^3
• 极化性: 51.635704 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: 2.99
• LOG S: -4.94
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5