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

• ChemBase编号: 747456
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C
• InChI: InChI=1S/C21H29N3O3S/c1-22-19(25)21(9-12-23(13-10-21)17-8-14-28-15-17)24(20(22)26)11-7-16-3-5-18(27-2)6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: ZSRNAVUVMXPEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-(tetrahydro-3-thienyl)-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): -1.4853269
• LogD (pH = 7.4): 0.07935363
• Log P: 1.744341
• 摩尔折射率: 111.9029 cm^3
• 极化性: 43.453224 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4