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

• ChemBase编号: 492921
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C1CSCC1)C)C
• InChI: InChI=1S/C16H27N3O2S/c1-12(2)10-19-14(20)16(17(3)15(19)21)5-7-18(8-6-16)13-4-9-22-11-13/h12-13H,4-11H2,1-3H3
• InChIKey: XTLMFDCSEFWQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-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): -2.1237297
• LogD (pH = 7.4): -0.5905239
• Log P: 1.1331811
• 摩尔折射率: 89.8163 cm^3
• 极化性: 35.029556 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2