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

• ChemBase编号: 371508
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CCN(C)C
• InChI: InChI=1S/C17H30N4O2S/c1-4-21-16(23)20(11-10-18(2)3)15(22)17(21)6-8-19(9-7-17)14-5-12-24-13-14/h14H,4-13H2,1-3H3
• InChIKey: DMJSJAWKKXVHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-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): -5.859142
• LogD (pH = 7.4): -2.5472443
• Log P: 0.26433045
• 摩尔折射率: 98.8398 cm^3
• 极化性: 38.396236 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: 0.5
• LOG S: -1.06
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3