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

• ChemBase编号: 358254
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)CCN(C)C
• InChI: InChI=1S/C18H32N4O2S/c1-4-22-17(24)21(12-11-19(2)3)16(23)18(22)7-9-20(10-8-18)15-5-13-25-14-6-15/h15H,4-14H2,1-3H3
• InChIKey: LLZCIYDKWONYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-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): -5.817758
• LogD (pH = 7.4): -2.8494854
• Log P: 0.48019764
• 摩尔折射率: 103.5512 cm^3
• 极化性: 40.234264 Å^3
• 极化表面积: 47.1 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: 0.59
• LOG S: -1.4
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3