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

• ChemBase编号: 635654
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)CCc1ccccc1
• InChI: InChI=1S/C23H33N3O3S/c1-29-16-15-26-22(28)25(12-7-19-5-3-2-4-6-19)21(27)23(26)10-13-24(14-11-23)20-8-17-30-18-9-20/h2-6,20H,7-18H2,1H3
• InChIKey: GXQAAITXRCZEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-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): -1.333247
• LogD (pH = 7.4): -0.11219054
• Log P: 2.070904
• 摩尔折射率: 121.1946 cm^3
• 极化性: 47.148476 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: 1.83
• LOG S: -4.02
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6