7-(2,2-dimethylpropyl)-2-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 700643
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2sc(C#CCO)cc2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C21H30N2O2S/c1-20(2,3)15-23-11-5-9-21(19(23)25)10-12-22(16-21)14-18-8-7-17(26-18)6-4-13-24/h7-8,24H,5,9-16H2,1-3H3
• InChIKey: OHIVHXHLXMXTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-2-{[5-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.00959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08364534
• LogD (pH = 7.4): 1.3466898
• Log P: 3.2406707
• 摩尔折射率: 104.4777 cm^3
• 极化性: 41.081978 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6