8-(4-methylpentyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 844821
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCC2(C1)CN(CCCC(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(CCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)6-4-10-24-11-5-8-21(15-24)9-7-20(26)25(16-21)14-19-13-22-18(3)12-23-19/h12-13,17H,4-11,14-16H2,1-3H3
• InChIKey: KABBQPHGTRGSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylpentyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methylpentyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-methylpentyl)-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): -1.6291876
• LogD (pH = 7.4): -0.46065038
• Log P: 1.7880774
• 摩尔折射率: 104.3875 cm^3
• 极化性: 41.04116 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: 2.73
• LOG S: -4.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6