2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(propan-2-ylsulfanyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 357325
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: N1(C(=O)CCC2(C1)CN(CCSC(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(SCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C20H32N4OS/c1-16(2)26-10-9-23-8-4-6-20(14-23)7-5-19(25)24(15-20)13-18-12-21-17(3)11-22-18/h11-12,16H,4-10,13-15H2,1-3H3
• InChIKey: IHOAMGGISWPDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[2-(propan-2-ylsulfanyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(isopropylsulfanyl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(isopropylthio)ethyl]-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1799004
• LogD (pH = 7.4): -0.66445386
• Log P: 1.0907868
• 摩尔折射率: 107.756 cm^3
• 极化性: 42.260765 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6