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

• ChemBase编号: 482631
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC=C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: C=CCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-5-17(24)22-9-4-7-19(13-22)8-6-18(25)23(14-19)12-16-11-20-15(2)10-21-16/h3,10-11H,1,4-9,12-14H2,2H3
• InChIKey: UUTPNRUVXYHUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(but-3-enoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(but-3-enoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-butenoyl)-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): -0.19941403
• LogD (pH = 7.4): -0.19939874
• Log P: -0.19939855
• 摩尔折射率: 94.9075 cm^3
• 极化性: 36.80664 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4