2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(methylsulfanyl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 652553
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1(C(=O)CCC2(C1)CN(CCCSC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CSCCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H30N4OS/c1-16-11-21-17(12-20-16)13-23-15-19(7-5-18(23)24)6-3-8-22(14-19)9-4-10-25-2/h11-12H,3-10,13-15H2,1-2H3
• InChIKey: NFVBRRCEKRSJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(methylsulfanyl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[3-(methylsulfanyl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-[3-(methylthio)propyl]-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): -2.614663
• LogD (pH = 7.4): -1.2499018
• Log P: 0.7408269
• 摩尔折射率: 103.2016 cm^3
• 极化性: 40.41668 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: 1.38
• LOG S: -3.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6