1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 556261
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: N1(C(=O)CSc2ccncc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CSc1ccncc1
• InChI: InChI=1S/C16H23N3OS/c1-18-9-4-16(13-18)5-10-19(11-6-16)15(20)12-21-14-2-7-17-8-3-14/h2-3,7-8H,4-6,9-13H2,1H3
• InChIKey: GOSLZCZBZIDJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 2-methyl-8-[(pyridin-4-ylthio)acetyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 18.848015
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8928726
• LogD (pH = 7.4): -1.4740267
• Log P: 0.5827243
• 摩尔折射率: 87.4434 cm^3
• 极化性: 34.008915 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 0.74
• LOG S: -2.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3