2-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 678970
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: C12(C(=O)NCCC2)CN(Cc2cnc(c3sccc3)nc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H20N4OS/c22-16-17(4-2-6-18-16)5-7-21(12-17)11-13-9-19-15(20-10-13)14-3-1-8-23-14/h1,3,8-10H,2,4-7,11-12H2,(H,18,22)
• InChIKey: UEWHNEOBOCDSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.262772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.508174
• LogD (pH = 7.4): 0.15977636
• Log P: 1.7392836
• 摩尔折射率: 101.2822 cm^3
• 极化性: 35.33604 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3