2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(propan-2-ylsulfanyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 481579
• 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)CCN(CC2)CCSC(C)C)Cc1ncc(nc1)C
• Canonical SMILES: CC(SCCN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C)C
• InChI: InChI=1S/C20H32N4OS/c1-16(2)26-11-10-23-8-6-20(7-9-23)5-4-19(25)24(15-20)14-18-13-21-17(3)12-22-18/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: IWONGVQIZKSCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(propan-2-ylsulfanyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(isopropylsulfanyl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(isopropylthio)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-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): -2.4000812
• LogD (pH = 7.4): -0.9904459
• Log P: 0.9348793
• 摩尔折射率: 107.91 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: 1.87
• LOG S: -3.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6