1-(4-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 447481
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(scc(c1)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1)C(=O)C
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27N3OS/c1-16-5-3-6-20(22-16)23-11-8-21(9-12-23)7-4-10-24(21)14-18-13-19(17(2)25)26-15-18/h3,5-6,13,15H,4,7-12,14H2,1-2H3
• InChIKey: VCONFNIFEGGLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913743
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75035834
• LogD (pH = 7.4): 2.1894517
• Log P: 3.1408193
• 摩尔折射率: 108.0217 cm^3
• 极化性: 40.96956 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4