1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 329518
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O3S/c1-28-15-14-25-21(27)24(11-7-18-5-3-2-4-6-18)20(26)22(25)9-12-23(13-10-22)19-8-16-29-17-19/h2-6,19H,7-17H2,1H3
• InChIKey: WYHUGPDCPRXACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-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): -1.3746306
• LogD (pH = 7.4): 0.19005041
• Log P: 1.8550367
• 摩尔折射率: 116.4832 cm^3
• 极化性: 45.30923 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.69
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6