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

• ChemBase编号: 587264
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)C
• InChI: InChI=1S/C21H26N4O3S/c1-23-19(26)21(8-12-24(13-9-21)15-18-22-10-14-29-18)25(20(23)27)11-7-16-3-5-17(28-2)6-4-16/h3-6,10,14H,7-9,11-13,15H2,1-2H3
• InChIKey: RBWWNXAOYCVGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): -0.11078441
• LogD (pH = 7.4): 1.3622296
• Log P: 1.5639803
• 摩尔折射率: 111.3092 cm^3
• 极化性: 42.98986 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.14
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5