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

• ChemBase编号: 720866
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(C(CC)CC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCC(N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)CC
• InChI: InChI=1S/C20H32N4O/c1-4-18(5-2)23-10-6-8-20(14-23)9-7-19(25)24(15-20)13-17-12-21-16(3)11-22-17/h11-12,18H,4-10,13-15H2,1-3H3
• InChIKey: DYRVNHJMCXSKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pentan-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pentan-3-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(1-ethylpropyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 99.5797 cm^3
• 极化性: 39.198494 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.908566
• LogD (pH = 7.4): -0.995662
• Log P: 1.5510184