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

• ChemBase编号: 384703
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CC(C)C
• InChI: InChI=1S/C18H31N3O3S/c1-14(2)12-20-16(22)18(21(17(20)23)9-10-24-3)5-7-19(8-6-18)15-4-11-25-13-15/h14-15H,4-13H2,1-3H3
• InChIKey: QDGBTTSEYOCIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(2-methoxyethyl)-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): -2.1434617
• LogD (pH = 7.4): -0.5787807
• Log P: 1.0862056
• 摩尔折射率: 100.8598 cm^3
• 极化性: 39.41548 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4