8-(but-3-en-1-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 855577
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCC=C)Cc1ncc(nc1)C
• Canonical SMILES: C=CCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H28N4O/c1-3-4-9-22-10-5-7-19(14-22)8-6-18(24)23(15-19)13-17-12-20-16(2)11-21-17/h3,11-12H,1,4-10,13-15H2,2H3
• InChIKey: KIHMMCLXVAZXHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(but-3-en-1-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(but-3-en-1-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-buten-1-yl)-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): -2.623719
• LogD (pH = 7.4): -1.3124028
• Log P: 0.7525016
• 摩尔折射率: 95.282 cm^3
• 极化性: 37.115486 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5