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

• ChemBase编号: 730537
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3nccs3)ccc1)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C23H25N5O2S/c1-25-22(30)28(16-18-6-3-2-4-7-18)20(29)23(25)9-13-26(14-10-23)17-19-8-5-12-27(19)21-24-11-15-31-21/h2-8,11-12,15H,9-10,13-14,16-17H2,1H3
• InChIKey: XGIZURGJFVJSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-{[1-(1,3-thiazol-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33833325
• LogD (pH = 7.4): 2.1117008
• Log P: 2.9255936
• 摩尔折射率: 129.8672 cm^3
• 极化性: 45.919106 Å^3
• 极化表面积: 61.68 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: 2.15
• LOG S: -4.02
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5