1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 793415
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CC2(N(CC1)C)CCNCC2)C
• Canonical SMILES: O=C(N1CCN(C2(C1)CCNCC2)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H28N4OS/c1-22-13-18(16-5-3-4-6-17(16)22)26-14-19(25)24-12-11-23(2)20(15-24)7-9-21-10-8-20/h3-6,13,21H,7-12,14-15H2,1-2H3
• InChIKey: PNQBNUJTKWQTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 1-methyl-4-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 18.814022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5777054
• LogD (pH = 7.4): -1.3010993
• Log P: 1.1456064
• 摩尔折射率: 108.744 cm^3
• 极化性: 43.427906 Å^3
• 极化表面积: 40.51 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 3