8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 781053
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1scc(C#CCO)c1)CC2)C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)C
• InChI: InChI=1S/C17H21N3O3S/c1-18-15(22)17(19(2)16(18)23)5-7-20(8-6-17)11-14-10-13(12-24-14)4-3-9-21/h10,12,21H,5-9,11H2,1-2H3
• InChIKey: AXXUHWHBBOOXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.0914955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.315021
• LogD (pH = 7.4): -0.57190925
• Log P: 0.5959337
• 摩尔折射率: 90.2807 cm^3
• 极化性: 34.9752 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.19
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4