9-(3-hydroxypropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 378217
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCO)CC2)Cc1ncc(nc1)C
• Canonical SMILES: OCCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H26N4O3/c1-14-10-20-15(11-19-14)12-22-13-18(4-2-16(22)24)5-7-21(8-6-18)17(25)3-9-23/h10-11,23H,2-9,12-13H2,1H3
• InChIKey: BFHXIHUQGPQHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxypropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxypropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-hydroxypropanoyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.1
• 极化表面积: 86.63 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.771119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7766731
• LogD (pH = 7.4): -1.776658
• Log P: -1.7766578
• 摩尔折射率: 92.1911 cm^3
• 极化性: 35.860794 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4