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

• ChemBase编号: 576664
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C
• InChI: InChI=1S/C14H23N3O2S/c1-3-17-13(19)15(2)12(18)14(17)5-7-16(8-6-14)11-4-9-20-10-11/h11H,3-10H2,1-2H3
• InChIKey: YXHBEIPQFADFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.983982
• LogD (pH = 7.4): -1.4193017
• Log P: 0.24568594
• 摩尔折射率: 80.8207 cm^3
• 极化性: 31.356264 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.86
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1