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

• ChemBase编号: 467278
• 分子式: C19H33N3O2S
• 平均质量: 367.54922
• 单一同位素质量: 367.22934831
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C(C)C)C
• InChI: InChI=1S/C19H33N3O2S/c1-14(2)5-9-21-18(24)22(15(3)4)17(23)19(21)7-10-20(11-8-19)16-6-12-25-13-16/h14-16H,5-13H2,1-4H3
• InChIKey: MPNCMDUYSFVDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(propan-2-yl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(3-methylbutyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(3-methylbutyl)-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): -0.9564888
• LogD (pH = 7.4): 0.6081918
• Log P: 2.273179
• 摩尔折射率: 103.6617 cm^3
• 极化性: 40.545734 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3