3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 620893
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CC(C)C
• InChI: InChI=1S/C23H30N4O3S/c1-17(2)14-27-22(29)26(15-18-4-6-19(30-3)7-5-18)21(28)23(27)8-11-25(12-9-23)16-20-24-10-13-31-20/h4-7,10,13,17H,8-9,11-12,14-16H2,1-3H3
• InChIKey: ZREJVUQOPLQRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-(1,3-thiazol-2-ylmethyl)-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): 0.8448578
• LogD (pH = 7.4): 2.3178716
• Log P: 2.5196223
• 摩尔折射率: 120.2984 cm^3
• 极化性: 46.659798 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.22
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5