1-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 725477
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)Cc2nccnc2)CC(C2(CC1)CCN(C(=O)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)C(=O)Cc1cnccn1
• InChI: InChI=1S/C18H26N4O3/c1-14(24)21-7-2-18(3-8-21)4-9-22(12-15(18)13-23)17(25)10-16-11-19-5-6-20-16/h5-6,11,15,23H,2-4,7-10,12-13H2,1H3
• InChIKey: KMQQSRHQGLYCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-[9-acetyl-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-(pyrazin-2-yl)ethanone
• 别名: [9-acetyl-3-(pyrazin-2-ylacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9208132
• LogD (pH = 7.4): -1.9208096
• Log P: -1.9208096
• 摩尔折射率: 92.5587 cm^3
• 极化性: 35.935093 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.46
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3